3-[(5-acetyl-2,3-dihydro-1H-inden-1-yl)amino]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide

C27H25N7O4 — CID 59461215

IUPAC3-[(5-acetyl-2,3-dihydro-1H-inden-1-yl)amino]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESCC(=O)c1ccc2c(c1)CCC2Nc1c2ncnc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)c2nn1C
InChIInChI=1S/C27H25N7O4/c1-14(35)16-4-6-18-17(10-16)5-7-19(18)32-26-24-23(33-34(26)2)25(30-13-29-24)27(37)28-11-15-3-8-21-20(9-15)31-22(36)12-38-21/h3-4,6,8-10,13,19,32H,5,7,11-12H2,1-2H3,(H,28,37)(H,31,36)
InChIKeyLAWSMJASRCBWKO-UHFFFAOYSA-N
MW511.54 g/mol
LogP2.93
Rot. Bonds6

About 3-[(5-acetyl-2,3-dihydro-1H-inden-1-yl)amino]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide

3-[(5-acetyl-2,3-dihydro-1H-inden-1-yl)amino]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide (PubChem CID 59461215) has the molecular formula C27H25N7O4 and a molecular weight of 511.54 g/mol. Its IUPAC name is 3-[(5-acetyl-2,3-dihydro-1H-inden-1-yl)amino]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name3-[(5-acetyl-2,3-dihydro-1H-inden-1-yl)amino]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide
PubChem CID59461215
Molecular FormulaC27H25N7O4
Molecular Weight511.54 g/mol
Exact Mass511.20
IUPAC Name3-[(5-acetyl-2,3-dihydro-1H-inden-1-yl)amino]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESCC(=O)c1ccc2c(c1)CCC2Nc1c2ncnc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)c2nn1C
InChIInChI=1S/C27H25N7O4/c1-14(35)16-4-6-18-17(10-16)5-7-19(18)32-26-24-23(33-34(26)2)25(30-13-29-24)27(37)28-11-15-3-8-21-20(9-15)31-22(36)12-38-21/h3-4,6,8-10,13,19,32H,5,7,11-12H2,1-2H3,(H,28,37)(H,31,36)
InChIKeyLAWSMJASRCBWKO-UHFFFAOYSA-N
XLogP2.93
TPSA140.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.54
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[(5-acetyl-2,3-dihydro-1H-inden-1-yl)amino]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-acetyl-2,3-dihydro-1H-inden-1-yl)amino]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 3-[(5-acetyl-2,3-dihydro-1H-inden-1-yl)amino]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide (CID 59461215) is 3-[(5-acetyl-2,3-dihydro-1H-inden-1-yl)amino]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 3-[(5-acetyl-2,3-dihydro-1H-inden-1-yl)amino]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 3-[(5-acetyl-2,3-dihydro-1H-inden-1-yl)amino]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide is CC(=O)c1ccc2c(c1)CCC2Nc1c2ncnc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)c2nn1C.
What is the InChIKey of 3-[(5-acetyl-2,3-dihydro-1H-inden-1-yl)amino]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The InChIKey is LAWSMJASRCBWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O4/c1-14(35)16-4-6-18-17(10-16)5-7-19(18)32-26-24-23(33-34(26)2)25(30-13-29-24)27(37)28-11-15-3-8-21-20(9-15)31-22(36)12-38-21/h3-4,6,8-10,13,19,32H,5,7,11-12H2,1-2H3,(H,28,37)(H,31,36).
What are the key properties of 3-[(5-acetyl-2,3-dihydro-1H-inden-1-yl)amino]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide?
3-[(5-acetyl-2,3-dihydro-1H-inden-1-yl)amino]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide has a molecular weight of 511.54 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-acetyl-2,3-dihydro-1H-inden-1-yl)amino]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 59461215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).