1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea

C27H28ClN9O — CID 139571119

IUPAC1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3nn(C)c4ncnc(N)c34)cc2Cl)cc1
InChIInChI=1S/C27H28ClN9O/c1-15-6-9-17(10-7-15)37-21(13-20(34-37)27(2,3)4)33-26(38)32-19-11-8-16(12-18(19)28)23-22-24(29)30-14-31-25(22)36(5)35-23/h6-14H,1-5H3,(H2,29,30,31)(H2,32,33,38)
InChIKeyFQJSCHWWCRLZIH-UHFFFAOYSA-N
MW530.04 g/mol
LogP5.70
Rot. Bonds4

About 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea

1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (PubChem CID 139571119) has the molecular formula C27H28ClN9O and a molecular weight of 530.04 g/mol. Its IUPAC name is 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
PubChem CID139571119
Molecular FormulaC27H28ClN9O
Molecular Weight530.04 g/mol
Exact Mass529.21
IUPAC Name1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3nn(C)c4ncnc(N)c34)cc2Cl)cc1
InChIInChI=1S/C27H28ClN9O/c1-15-6-9-17(10-7-15)37-21(13-20(34-37)27(2,3)4)33-26(38)32-19-11-8-16(12-18(19)28)23-22-24(29)30-14-31-25(22)36(5)35-23/h6-14H,1-5H3,(H2,29,30,31)(H2,32,33,38)
InChIKeyFQJSCHWWCRLZIH-UHFFFAOYSA-N
XLogP5.70
TPSA128.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.04
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
The IUPAC name of 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (CID 139571119) is 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.
What is the SMILES notation for 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
The canonical SMILES for 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3nn(C)c4ncnc(N)c34)cc2Cl)cc1.
What is the InChIKey of 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
The InChIKey is FQJSCHWWCRLZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN9O/c1-15-6-9-17(10-7-15)37-21(13-20(34-37)27(2,3)4)33-26(38)32-19-11-8-16(12-18(19)28)23-22-24(29)30-14-31-25(22)36(5)35-23/h6-14H,1-5H3,(H2,29,30,31)(H2,32,33,38).
What are the key properties of 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea has a molecular weight of 530.04 g/mol, XLogP of 5.70, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 139571119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).