7-[benzyl(methyl)amino]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C28H28N6O4 — CID 146560314

IUPAC7-[benzyl(methyl)amino]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCO[C@@H]1COCC[C@@H]1n1cc(-c2cc(N(C)Cc3ccccc3)n3ncc(C(=O)O)c3n2)c2cccnc21
InChIInChI=1S/C28H28N6O4/c1-32(15-18-7-4-3-5-8-18)25-13-22(31-27-20(28(35)36)14-30-34(25)27)21-16-33(26-19(21)9-6-11-29-26)23-10-12-38-17-24(23)37-2/h3-9,11,13-14,16,23-24H,10,12,15,17H2,1-2H3,(H,35,36)/t23-,24+/m0/s1
InChIKeyCDULVJCHGOIMFG-BJKOFHAPSA-N
MW512.57 g/mol
LogP4.06
Rot. Bonds7

About 7-[benzyl(methyl)amino]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

7-[benzyl(methyl)amino]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 146560314) has the molecular formula C28H28N6O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is 7-[benzyl(methyl)amino]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name7-[benzyl(methyl)amino]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID146560314
Molecular FormulaC28H28N6O4
Molecular Weight512.57 g/mol
Exact Mass512.22
IUPAC Name7-[benzyl(methyl)amino]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCO[C@@H]1COCC[C@@H]1n1cc(-c2cc(N(C)Cc3ccccc3)n3ncc(C(=O)O)c3n2)c2cccnc21
InChIInChI=1S/C28H28N6O4/c1-32(15-18-7-4-3-5-8-18)25-13-22(31-27-20(28(35)36)14-30-34(25)27)21-16-33(26-19(21)9-6-11-29-26)23-10-12-38-17-24(23)37-2/h3-9,11,13-14,16,23-24H,10,12,15,17H2,1-2H3,(H,35,36)/t23-,24+/m0/s1
InChIKeyCDULVJCHGOIMFG-BJKOFHAPSA-N
XLogP4.06
TPSA107.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[benzyl(methyl)amino]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[benzyl(methyl)amino]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 7-[benzyl(methyl)amino]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 146560314) is 7-[benzyl(methyl)amino]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 7-[benzyl(methyl)amino]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 7-[benzyl(methyl)amino]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CO[C@@H]1COCC[C@@H]1n1cc(-c2cc(N(C)Cc3ccccc3)n3ncc(C(=O)O)c3n2)c2cccnc21.
What is the InChIKey of 7-[benzyl(methyl)amino]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is CDULVJCHGOIMFG-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H28N6O4/c1-32(15-18-7-4-3-5-8-18)25-13-22(31-27-20(28(35)36)14-30-34(25)27)21-16-33(26-19(21)9-6-11-29-26)23-10-12-38-17-24(23)37-2/h3-9,11,13-14,16,23-24H,10,12,15,17H2,1-2H3,(H,35,36)/t23-,24+/m0/s1.
What are the key properties of 7-[benzyl(methyl)amino]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
7-[benzyl(methyl)amino]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 512.57 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[benzyl(methyl)amino]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 146560314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).