3-[(3-chloro-4-methylphenyl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

C23H20ClN7O3 — CID 59462395

IUPAC3-[(3-chloro-4-methylphenyl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESCc1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc5oc(=O)n(C)c5c4)ncnc23)cc1Cl
InChIInChI=1S/C23H20ClN7O3/c1-12-3-4-13(7-15(12)24)9-25-21-19-18(29-30-21)20(28-11-27-19)22(32)26-10-14-5-6-17-16(8-14)31(2)23(33)34-17/h3-8,11H,9-10H2,1-2H3,(H,26,32)(H2,25,29,30)
InChIKeyYQGPFSZMJPDYBL-UHFFFAOYSA-N
MW477.91 g/mol
LogP3.30
Rot. Bonds6

About 3-[(3-chloro-4-methylphenyl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

3-[(3-chloro-4-methylphenyl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (PubChem CID 59462395) has the molecular formula C23H20ClN7O3 and a molecular weight of 477.91 g/mol. Its IUPAC name is 3-[(3-chloro-4-methylphenyl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name3-[(3-chloro-4-methylphenyl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
PubChem CID59462395
Molecular FormulaC23H20ClN7O3
Molecular Weight477.91 g/mol
Exact Mass477.13
IUPAC Name3-[(3-chloro-4-methylphenyl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESCc1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc5oc(=O)n(C)c5c4)ncnc23)cc1Cl
InChIInChI=1S/C23H20ClN7O3/c1-12-3-4-13(7-15(12)24)9-25-21-19-18(29-30-21)20(28-11-27-19)22(32)26-10-14-5-6-17-16(8-14)31(2)23(33)34-17/h3-8,11H,9-10H2,1-2H3,(H,26,32)(H2,25,29,30)
InChIKeyYQGPFSZMJPDYBL-UHFFFAOYSA-N
XLogP3.30
TPSA130.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.91
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[(3-chloro-4-methylphenyl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide with MolForge

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Related Compounds

CID 59461049
CID 59461049
CID 59461490
CID 59461490
CID 59461510
CID 59461510
CID 59461636
CID 59461636
CID 59461781
CID 59461781
CID 59462543
CID 59462543
CID 59462951
CID 59462951
CID 70309737
CID 70309737
CID 70309756
CID 70309756
CID 70309880
CID 70309880
CID 70310587
CID 70310587
CID 70947853
CID 70947853

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methylphenyl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 3-[(3-chloro-4-methylphenyl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (CID 59462395) is 3-[(3-chloro-4-methylphenyl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 3-[(3-chloro-4-methylphenyl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 3-[(3-chloro-4-methylphenyl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is Cc1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc5oc(=O)n(C)c5c4)ncnc23)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-methylphenyl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The InChIKey is YQGPFSZMJPDYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7O3/c1-12-3-4-13(7-15(12)24)9-25-21-19-18(29-30-21)20(28-11-27-19)22(32)26-10-14-5-6-17-16(8-14)31(2)23(33)34-17/h3-8,11H,9-10H2,1-2H3,(H,26,32)(H2,25,29,30).
What are the key properties of 3-[(3-chloro-4-methylphenyl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
3-[(3-chloro-4-methylphenyl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide has a molecular weight of 477.91 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methylphenyl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 59462395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).