1-[4-(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]urea;1-[4-(4-amino-1-cyclopropylpyrrolo[3,2-c]pyridin-3-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,6-difluorophenyl]-3-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]urea;1-[6-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-pyridinyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea

C93H90F4N28O8 — CID 163770736

IUPAC1-[4-(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]urea;1-[4-(4-amino-1-cyclopropylpyrrolo[3,2-c]pyridin-3-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,6-difluorophenyl]-3-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]urea;1-[6-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-pyridinyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea
SMILESCC1(c2cc(NC(=O)Nc3c(F)cc(-c4cn(C5CC5)c5ncnc(N)c45)cc3F)no2)CC1.CC1(c2cc(NC(=O)Nc3ccc(-c4cn(C5CC5)c5ccnc(N)c45)cc3F)on2)CC1.CC1(c2cc(NC(=O)Nc3ccc(-c4cn(C5CC5)c5ncnc(N)c45)nc3)on2)CC1.CC1(c2cc(NC(=O)Nc3ccc(-c4cn(C5CCC5)c5ncnc(N)c45)cc3F)no2)CC1
InChIInChI=1S/C24H24FN7O2.C24H23FN6O2.C23H21F2N7O2.C22H22N8O2/c1-24(7-8-24)18-10-19(31-34-18)30-23(33)29-17-6-5-13(9-16(17)25)15-11-32(14-3-2-4-14)22-20(15)21(26)27-12-28-22;1-24(7-8-24)19-11-20(33-30-19)29-23(32)28-17-5-2-13(10-16(17)25)15-12-31(14-3-4-14)18-6-9-27-22(26)21(15)18;1-23(4-5-23)16-8-17(31-34-16)29-22(33)30-19-14(24)6-11(7-15(19)25)13-9-32(12-2-3-12)21-18(13)20(26)27-10-28-21;1-22(6-7-22)16-8-17(32-29-16)28-21(31)27-12-2-5-15(24-9-12)14-10-30(13-3-4-13)20-18(14)19(23)25-11-26-20/h5-6,9-12,14H,2-4,7-8H2,1H3,(H2,26,27,28)(H2,29,30,31,33);2,5-6,9-12,14H,3-4,7-8H2,1H3,(H2,26,27)(H2,28,29,32);6-10,12H,2-5H2,1H3,(H2,26,27,28)(H2,29,30,31,33);2,5,8-11,13H,3-4,6-7H2,1H3,(H2,23,25,26)(H2,27,28,31)
InChIKeyMGETUEBEAGEVJN-UHFFFAOYSA-N
MW1803.92 g/mol
LogP19.74
Rot. Bonds20

About 1-[4-(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]urea;1-[4-(4-amino-1-cyclopropylpyrrolo[3,2-c]pyridin-3-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,6-difluorophenyl]-3-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]urea;1-[6-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-pyridinyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea

1-[4-(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]urea;1-[4-(4-amino-1-cyclopropylpyrrolo[3,2-c]pyridin-3-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,6-difluorophenyl]-3-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]urea;1-[6-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-pyridinyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea (PubChem CID 163770736) has the molecular formula C93H90F4N28O8 and a molecular weight of 1803.92 g/mol. Its IUPAC name is 1-[4-(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]urea;1-[4-(4-amino-1-cyclopropylpyrrolo[3,2-c]pyridin-3-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,6-difluorophenyl]-3-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]urea;1-[6-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-pyridinyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea.

Molecular Properties

Compound Name1-[4-(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]urea;1-[4-(4-amino-1-cyclopropylpyrrolo[3,2-c]pyridin-3-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,6-difluorophenyl]-3-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]urea;1-[6-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-pyridinyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea
PubChem CID163770736
Molecular FormulaC93H90F4N28O8
Molecular Weight1803.92 g/mol
Exact Mass1802.74
IUPAC Name1-[4-(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]urea;1-[4-(4-amino-1-cyclopropylpyrrolo[3,2-c]pyridin-3-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,6-difluorophenyl]-3-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]urea;1-[6-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-pyridinyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea
SMILESCC1(c2cc(NC(=O)Nc3c(F)cc(-c4cn(C5CC5)c5ncnc(N)c45)cc3F)no2)CC1.CC1(c2cc(NC(=O)Nc3ccc(-c4cn(C5CC5)c5ccnc(N)c45)cc3F)on2)CC1.CC1(c2cc(NC(=O)Nc3ccc(-c4cn(C5CC5)c5ncnc(N)c45)nc3)on2)CC1.CC1(c2cc(NC(=O)Nc3ccc(-c4cn(C5CCC5)c5ncnc(N)c45)cc3F)no2)CC1
InChIInChI=1S/C24H24FN7O2.C24H23FN6O2.C23H21F2N7O2.C22H22N8O2/c1-24(7-8-24)18-10-19(31-34-18)30-23(33)29-17-6-5-13(9-16(17)25)15-11-32(14-3-2-4-14)22-20(15)21(26)27-12-28-22;1-24(7-8-24)19-11-20(33-30-19)29-23(32)28-17-5-2-13(10-16(17)25)15-12-31(14-3-4-14)18-6-9-27-22(26)21(15)18;1-23(4-5-23)16-8-17(31-34-16)29-22(33)30-19-14(24)6-11(7-15(19)25)13-9-32(12-2-3-12)21-18(13)20(26)27-10-28-21;1-22(6-7-22)16-8-17(32-29-16)28-21(31)27-12-2-5-15(24-9-12)14-10-30(13-3-4-13)20-18(14)19(23)25-11-26-20/h5-6,9-12,14H,2-4,7-8H2,1H3,(H2,26,27,28)(H2,29,30,31,33);2,5-6,9-12,14H,3-4,7-8H2,1H3,(H2,26,27)(H2,28,29,32);6-10,12H,2-5H2,1H3,(H2,26,27,28)(H2,29,30,31,33);2,5,8-11,13H,3-4,6-7H2,1H3,(H2,23,25,26)(H2,27,28,31)
InChIKeyMGETUEBEAGEVJN-UHFFFAOYSA-N
XLogP19.74
TPSA495.56 Ų
H-Bond Donors12
H-Bond Acceptors28
Rotatable Bonds20
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001803.92
LogP ≤ 519.74
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1028

Analyze 1-[4-(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]urea;1-[4-(4-amino-1-cyclopropylpyrrolo[3,2-c]pyridin-3-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,6-difluorophenyl]-3-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]urea;1-[6-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-pyridinyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]urea;1-[4-(4-amino-1-cyclopropylpyrrolo[3,2-c]pyridin-3-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,6-difluorophenyl]-3-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]urea;1-[6-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-pyridinyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea?
The IUPAC name of 1-[4-(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]urea;1-[4-(4-amino-1-cyclopropylpyrrolo[3,2-c]pyridin-3-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,6-difluorophenyl]-3-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]urea;1-[6-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-pyridinyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea (CID 163770736) is 1-[4-(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]urea;1-[4-(4-amino-1-cyclopropylpyrrolo[3,2-c]pyridin-3-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,6-difluorophenyl]-3-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]urea;1-[6-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-pyridinyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea.
What is the SMILES notation for 1-[4-(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]urea;1-[4-(4-amino-1-cyclopropylpyrrolo[3,2-c]pyridin-3-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,6-difluorophenyl]-3-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]urea;1-[6-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-pyridinyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea?
The canonical SMILES for 1-[4-(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]urea;1-[4-(4-amino-1-cyclopropylpyrrolo[3,2-c]pyridin-3-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,6-difluorophenyl]-3-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]urea;1-[6-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-pyridinyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea is CC1(c2cc(NC(=O)Nc3c(F)cc(-c4cn(C5CC5)c5ncnc(N)c45)cc3F)no2)CC1.CC1(c2cc(NC(=O)Nc3ccc(-c4cn(C5CC5)c5ccnc(N)c45)cc3F)on2)CC1.CC1(c2cc(NC(=O)Nc3ccc(-c4cn(C5CC5)c5ncnc(N)c45)nc3)on2)CC1.CC1(c2cc(NC(=O)Nc3ccc(-c4cn(C5CCC5)c5ncnc(N)c45)cc3F)no2)CC1.
What is the InChIKey of 1-[4-(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]urea;1-[4-(4-amino-1-cyclopropylpyrrolo[3,2-c]pyridin-3-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,6-difluorophenyl]-3-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]urea;1-[6-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-pyridinyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea?
The InChIKey is MGETUEBEAGEVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O2.C24H23FN6O2.C23H21F2N7O2.C22H22N8O2/c1-24(7-8-24)18-10-19(31-34-18)30-23(33)29-17-6-5-13(9-16(17)25)15-11-32(14-3-2-4-14)22-20(15)21(26)27-12-28-22;1-24(7-8-24)19-11-20(33-30-19)29-23(32)28-17-5-2-13(10-16(17)25)15-12-31(14-3-4-14)18-6-9-27-22(26)21(15)18;1-23(4-5-23)16-8-17(31-34-16)29-22(33)30-19-14(24)6-11(7-15(19)25)13-9-32(12-2-3-12)21-18(13)20(26)27-10-28-21;1-22(6-7-22)16-8-17(32-29-16)28-21(31)27-12-2-5-15(24-9-12)14-10-30(13-3-4-13)20-18(14)19(23)25-11-26-20/h5-6,9-12,14H,2-4,7-8H2,1H3,(H2,26,27,28)(H2,29,30,31,33);2,5-6,9-12,14H,3-4,7-8H2,1H3,(H2,26,27)(H2,28,29,32);6-10,12H,2-5H2,1H3,(H2,26,27,28)(H2,29,30,31,33);2,5,8-11,13H,3-4,6-7H2,1H3,(H2,23,25,26)(H2,27,28,31).
What are the key properties of 1-[4-(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]urea;1-[4-(4-amino-1-cyclopropylpyrrolo[3,2-c]pyridin-3-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,6-difluorophenyl]-3-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]urea;1-[6-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-pyridinyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea?
1-[4-(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]urea;1-[4-(4-amino-1-cyclopropylpyrrolo[3,2-c]pyridin-3-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,6-difluorophenyl]-3-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]urea;1-[6-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-pyridinyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea has a molecular weight of 1803.92 g/mol, XLogP of 19.74, 20 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]urea;1-[4-(4-amino-1-cyclopropylpyrrolo[3,2-c]pyridin-3-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,6-difluorophenyl]-3-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]urea;1-[6-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-pyridinyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea is sourced from PubChem (CID 163770736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).