1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-tert-butyl-1,2-thiazol-5-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(4-tert-butyl-1,3-thiazol-2-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;methane

C95H109F4N29O5S3 — CID 163998606

IUPAC1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-tert-butyl-1,2-thiazol-5-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(4-tert-butyl-1,3-thiazol-2-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;methane
SMILESC.C.C.C.CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(C4CC4)c4ncnc(N)c34)cc2F)sn1.CC(C)(C)c1csc(NC(=O)Nc2ccc(-c3cn(C4CC4)c4ncnc(N)c34)cc2F)n1.CC(C)(C)c1nnc(NC(=O)Nc2ccc(-c3cn(C4CC4)c4ncnc(N)c34)cc2F)s1.CC1(c2cc(NC(=O)Nc3ccc(-c4cn(C5CC5)c5ncnc(N)c45)cc3F)on2)CC1
InChIInChI=1S/C23H22FN7O2.2C23H24FN7OS.C22H23FN8OS.4CH4/c1-23(6-7-23)17-9-18(33-30-17)29-22(32)28-16-5-2-12(8-15(16)24)14-10-31(13-3-4-13)21-19(14)20(25)26-11-27-21;1-23(2,3)17-9-18(33-30-17)29-22(32)28-16-7-4-12(8-15(16)24)14-10-31(13-5-6-13)21-19(14)20(25)26-11-27-21;1-23(2,3)17-10-33-22(29-17)30-21(32)28-16-7-4-12(8-15(16)24)14-9-31(13-5-6-13)20-18(14)19(25)26-11-27-20;1-22(2,3)19-29-30-21(33-19)28-20(32)27-15-7-4-11(8-14(15)23)13-9-31(12-5-6-12)18-16(13)17(24)25-10-26-18;;;;/h2,5,8-11,13H,3-4,6-7H2,1H3,(H2,25,26,27)(H2,28,29,32);4,7-11,13H,5-6H2,1-3H3,(H2,25,26,27)(H2,28,29,32);4,7-11,13H,5-6H2,1-3H3,(H2,25,26,27)(H2,28,29,30,32);4,7-10,12H,5-6H2,1-3H3,(H2,24,25,26)(H2,27,28,30,32);4*1H4
InChIKeyUGXROYMHDXHVJW-UHFFFAOYSA-N
MW1909.31 g/mol
LogP23.43
Rot. Bonds17

About 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-tert-butyl-1,2-thiazol-5-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(4-tert-butyl-1,3-thiazol-2-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;methane

1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-tert-butyl-1,2-thiazol-5-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(4-tert-butyl-1,3-thiazol-2-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;methane (PubChem CID 163998606) has the molecular formula C95H109F4N29O5S3 and a molecular weight of 1909.31 g/mol. Its IUPAC name is 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-tert-butyl-1,2-thiazol-5-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(4-tert-butyl-1,3-thiazol-2-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;methane.

Molecular Properties

Compound Name1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-tert-butyl-1,2-thiazol-5-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(4-tert-butyl-1,3-thiazol-2-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;methane
PubChem CID163998606
Molecular FormulaC95H109F4N29O5S3
Molecular Weight1909.31 g/mol
Exact Mass1907.83
IUPAC Name1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-tert-butyl-1,2-thiazol-5-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(4-tert-butyl-1,3-thiazol-2-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;methane
SMILESC.C.C.C.CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(C4CC4)c4ncnc(N)c34)cc2F)sn1.CC(C)(C)c1csc(NC(=O)Nc2ccc(-c3cn(C4CC4)c4ncnc(N)c34)cc2F)n1.CC(C)(C)c1nnc(NC(=O)Nc2ccc(-c3cn(C4CC4)c4ncnc(N)c34)cc2F)s1.CC1(c2cc(NC(=O)Nc3ccc(-c4cn(C5CC5)c5ncnc(N)c45)cc3F)on2)CC1
InChIInChI=1S/C23H22FN7O2.2C23H24FN7OS.C22H23FN8OS.4CH4/c1-23(6-7-23)17-9-18(33-30-17)29-22(32)28-16-5-2-12(8-15(16)24)14-10-31(13-3-4-13)21-19(14)20(25)26-11-27-21;1-23(2,3)17-9-18(33-30-17)29-22(32)28-16-7-4-12(8-15(16)24)14-10-31(13-5-6-13)21-19(14)20(25)26-11-27-21;1-23(2,3)17-10-33-22(29-17)30-21(32)28-16-7-4-12(8-15(16)24)14-9-31(13-5-6-13)20-18(14)19(25)26-11-27-20;1-22(2,3)19-29-30-21(33-19)28-20(32)27-15-7-4-11(8-14(15)23)13-9-31(12-5-6-12)18-16(13)17(24)25-10-26-18;;;;/h2,5,8-11,13H,3-4,6-7H2,1H3,(H2,25,26,27)(H2,28,29,32);4,7-11,13H,5-6H2,1-3H3,(H2,25,26,27)(H2,28,29,32);4,7-11,13H,5-6H2,1-3H3,(H2,25,26,27)(H2,28,29,30,32);4,7-10,12H,5-6H2,1-3H3,(H2,24,25,26)(H2,27,28,30,32);4*1H4
InChIKeyUGXROYMHDXHVJW-UHFFFAOYSA-N
XLogP23.43
TPSA469.03 Ų
H-Bond Donors12
H-Bond Acceptors29
Rotatable Bonds17
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001909.31
LogP ≤ 523.43
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1029

Analyze 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-tert-butyl-1,2-thiazol-5-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(4-tert-butyl-1,3-thiazol-2-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-tert-butyl-1,2-thiazol-5-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(4-tert-butyl-1,3-thiazol-2-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;methane?
The IUPAC name of 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-tert-butyl-1,2-thiazol-5-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(4-tert-butyl-1,3-thiazol-2-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;methane (CID 163998606) is 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-tert-butyl-1,2-thiazol-5-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(4-tert-butyl-1,3-thiazol-2-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;methane.
What is the SMILES notation for 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-tert-butyl-1,2-thiazol-5-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(4-tert-butyl-1,3-thiazol-2-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;methane?
The canonical SMILES for 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-tert-butyl-1,2-thiazol-5-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(4-tert-butyl-1,3-thiazol-2-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;methane is C.C.C.C.CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(C4CC4)c4ncnc(N)c34)cc2F)sn1.CC(C)(C)c1csc(NC(=O)Nc2ccc(-c3cn(C4CC4)c4ncnc(N)c34)cc2F)n1.CC(C)(C)c1nnc(NC(=O)Nc2ccc(-c3cn(C4CC4)c4ncnc(N)c34)cc2F)s1.CC1(c2cc(NC(=O)Nc3ccc(-c4cn(C5CC5)c5ncnc(N)c45)cc3F)on2)CC1.
What is the InChIKey of 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-tert-butyl-1,2-thiazol-5-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(4-tert-butyl-1,3-thiazol-2-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;methane?
The InChIKey is UGXROYMHDXHVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O2.2C23H24FN7OS.C22H23FN8OS.4CH4/c1-23(6-7-23)17-9-18(33-30-17)29-22(32)28-16-5-2-12(8-15(16)24)14-10-31(13-3-4-13)21-19(14)20(25)26-11-27-21;1-23(2,3)17-9-18(33-30-17)29-22(32)28-16-7-4-12(8-15(16)24)14-10-31(13-5-6-13)21-19(14)20(25)26-11-27-21;1-23(2,3)17-10-33-22(29-17)30-21(32)28-16-7-4-12(8-15(16)24)14-9-31(13-5-6-13)20-18(14)19(25)26-11-27-20;1-22(2,3)19-29-30-21(33-19)28-20(32)27-15-7-4-11(8-14(15)23)13-9-31(12-5-6-12)18-16(13)17(24)25-10-26-18;;;;/h2,5,8-11,13H,3-4,6-7H2,1H3,(H2,25,26,27)(H2,28,29,32);4,7-11,13H,5-6H2,1-3H3,(H2,25,26,27)(H2,28,29,32);4,7-11,13H,5-6H2,1-3H3,(H2,25,26,27)(H2,28,29,30,32);4,7-10,12H,5-6H2,1-3H3,(H2,24,25,26)(H2,27,28,30,32);4*1H4.
What are the key properties of 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-tert-butyl-1,2-thiazol-5-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(4-tert-butyl-1,3-thiazol-2-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;methane?
1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-tert-butyl-1,2-thiazol-5-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(4-tert-butyl-1,3-thiazol-2-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;methane has a molecular weight of 1909.31 g/mol, XLogP of 23.43, 17 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-tert-butyl-1,2-thiazol-5-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(4-tert-butyl-1,3-thiazol-2-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;methane is sourced from PubChem (CID 163998606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).