3-fluoro-7-N-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-oxo-3,4-dihydro-1H-quinazolin-7-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C29H26FN7O4 — CID 59461087

IUPAC3-fluoro-7-N-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-oxo-3,4-dihydro-1H-quinazolin-7-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESC=C(O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)NC3)nc2c(F)cnn12
InChIInChI=1S/C29H26FN7O4/c1-14-18(15(2)38)5-6-20-19(14)7-8-22(20)35-28(40)25-10-24(34-26-21(30)13-33-37(25)26)27(39)31-11-16-3-4-17-12-32-29(41)36-23(17)9-16/h3-6,9-10,13,22,38H,2,7-8,11-12H2,1H3,(H,31,39)(H,35,40)(H2,32,36,41)/t22-/m0/s1
InChIKeyAPMXLZIISGJCQV-QFIPXVFZSA-N
MW555.57 g/mol
LogP3.69
Rot. Bonds6

About 3-fluoro-7-N-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-oxo-3,4-dihydro-1H-quinazolin-7-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

3-fluoro-7-N-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-oxo-3,4-dihydro-1H-quinazolin-7-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461087) has the molecular formula C29H26FN7O4 and a molecular weight of 555.57 g/mol. Its IUPAC name is 3-fluoro-7-N-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-oxo-3,4-dihydro-1H-quinazolin-7-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name3-fluoro-7-N-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-oxo-3,4-dihydro-1H-quinazolin-7-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59461087
Molecular FormulaC29H26FN7O4
Molecular Weight555.57 g/mol
Exact Mass555.20
IUPAC Name3-fluoro-7-N-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-oxo-3,4-dihydro-1H-quinazolin-7-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESC=C(O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)NC3)nc2c(F)cnn12
InChIInChI=1S/C29H26FN7O4/c1-14-18(15(2)38)5-6-20-19(14)7-8-22(20)35-28(40)25-10-24(34-26-21(30)13-33-37(25)26)27(39)31-11-16-3-4-17-12-32-29(41)36-23(17)9-16/h3-6,9-10,13,22,38H,2,7-8,11-12H2,1H3,(H,31,39)(H,35,40)(H2,32,36,41)/t22-/m0/s1
InChIKeyAPMXLZIISGJCQV-QFIPXVFZSA-N
XLogP3.69
TPSA149.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.57
LogP ≤ 53.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-N-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-oxo-3,4-dihydro-1H-quinazolin-7-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 3-fluoro-7-N-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-oxo-3,4-dihydro-1H-quinazolin-7-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461087) is 3-fluoro-7-N-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-oxo-3,4-dihydro-1H-quinazolin-7-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 3-fluoro-7-N-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-oxo-3,4-dihydro-1H-quinazolin-7-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 3-fluoro-7-N-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-oxo-3,4-dihydro-1H-quinazolin-7-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is C=C(O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)NC3)nc2c(F)cnn12.
What is the InChIKey of 3-fluoro-7-N-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-oxo-3,4-dihydro-1H-quinazolin-7-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is APMXLZIISGJCQV-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H26FN7O4/c1-14-18(15(2)38)5-6-20-19(14)7-8-22(20)35-28(40)25-10-24(34-26-21(30)13-33-37(25)26)27(39)31-11-16-3-4-17-12-32-29(41)36-23(17)9-16/h3-6,9-10,13,22,38H,2,7-8,11-12H2,1H3,(H,31,39)(H,35,40)(H2,32,36,41)/t22-/m0/s1.
What are the key properties of 3-fluoro-7-N-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-oxo-3,4-dihydro-1H-quinazolin-7-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
3-fluoro-7-N-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-oxo-3,4-dihydro-1H-quinazolin-7-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 555.57 g/mol, XLogP of 3.69, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-N-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-oxo-3,4-dihydro-1H-quinazolin-7-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).