1-[7-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,1,3-benzoxadiazol-4-yl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea

C23H21N9O3 — CID 171090822

IUPAC1-[7-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,1,3-benzoxadiazol-4-yl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea
SMILESCC1(c2cc(NC(=O)Nc3ccc(-c4cn(C5CC5)c5ncnc(N)c45)c4nonc34)on2)CC1
InChIInChI=1S/C23H21N9O3/c1-23(6-7-23)15-8-16(34-29-15)28-22(33)27-14-5-4-12(18-19(14)31-35-30-18)13-9-32(11-2-3-11)21-17(13)20(24)25-10-26-21/h4-5,8-11H,2-3,6-7H2,1H3,(H2,24,25,26)(H2,27,28,33)
InChIKeyPCWKWQNAMZQLHN-UHFFFAOYSA-N
MW471.48 g/mol
LogP4.24
Rot. Bonds5

About 1-[7-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,1,3-benzoxadiazol-4-yl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea

1-[7-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,1,3-benzoxadiazol-4-yl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea (PubChem CID 171090822) has the molecular formula C23H21N9O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is 1-[7-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,1,3-benzoxadiazol-4-yl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea.

Molecular Properties

Compound Name1-[7-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,1,3-benzoxadiazol-4-yl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea
PubChem CID171090822
Molecular FormulaC23H21N9O3
Molecular Weight471.48 g/mol
Exact Mass471.18
IUPAC Name1-[7-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,1,3-benzoxadiazol-4-yl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea
SMILESCC1(c2cc(NC(=O)Nc3ccc(-c4cn(C5CC5)c5ncnc(N)c45)c4nonc34)on2)CC1
InChIInChI=1S/C23H21N9O3/c1-23(6-7-23)15-8-16(34-29-15)28-22(33)27-14-5-4-12(18-19(14)31-35-30-18)13-9-32(11-2-3-11)21-17(13)20(24)25-10-26-21/h4-5,8-11H,2-3,6-7H2,1H3,(H2,24,25,26)(H2,27,28,33)
InChIKeyPCWKWQNAMZQLHN-UHFFFAOYSA-N
XLogP4.24
TPSA162.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[7-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,1,3-benzoxadiazol-4-yl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea with MolForge

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Related Compounds

1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-isocyanophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea
CID 163679960
1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea
CID 162386276
1-[4-(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea
CID 162365046
1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]urea;1-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;1-[4-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;methane
CID 163807105
1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluoro-2-pyridinyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea
CID 162365006
tert-butyl N-[7-cyclopropyl-5-[4-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]carbamoylamino]-2,1,3-benzoxadiazol-7-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171090989
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
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
1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(1,2-dimethylcyclobutyl)-1,2-oxazol-5-yl]urea
CID 170002946
1-[4-[4-amino-7-(3-butoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea
CID 163564508
1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclobutyl]-1,2-oxazol-3-yl]urea
CID 171090773
N-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-N'-(3-propan-2-yl-1,2-oxazol-5-yl)methanediamine
CID 166812638

Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,1,3-benzoxadiazol-4-yl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea?
The IUPAC name of 1-[7-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,1,3-benzoxadiazol-4-yl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea (CID 171090822) is 1-[7-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,1,3-benzoxadiazol-4-yl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea.
What is the SMILES notation for 1-[7-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,1,3-benzoxadiazol-4-yl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea?
The canonical SMILES for 1-[7-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,1,3-benzoxadiazol-4-yl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea is CC1(c2cc(NC(=O)Nc3ccc(-c4cn(C5CC5)c5ncnc(N)c45)c4nonc34)on2)CC1.
What is the InChIKey of 1-[7-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,1,3-benzoxadiazol-4-yl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea?
The InChIKey is PCWKWQNAMZQLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N9O3/c1-23(6-7-23)15-8-16(34-29-15)28-22(33)27-14-5-4-12(18-19(14)31-35-30-18)13-9-32(11-2-3-11)21-17(13)20(24)25-10-26-21/h4-5,8-11H,2-3,6-7H2,1H3,(H2,24,25,26)(H2,27,28,33).
What are the key properties of 1-[7-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,1,3-benzoxadiazol-4-yl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea?
1-[7-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,1,3-benzoxadiazol-4-yl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea has a molecular weight of 471.48 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,1,3-benzoxadiazol-4-yl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea is sourced from PubChem (CID 171090822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).