1-[6-[(6-benzyl-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]pyrrolidine-2-carboxylic acid

C29H30N6O3 — CID 22329943

IUPAC1-[6-[(6-benzyl-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1ccc(Nc2ncc3cc(Cc4ccccc4)c(=O)n(C4CCCC4)c3n2)nc1
InChIInChI=1S/C29H30N6O3/c36-27-20(15-19-7-2-1-3-8-19)16-21-17-31-29(33-26(21)35(27)22-9-4-5-10-22)32-25-13-12-23(18-30-25)34-14-6-11-24(34)28(37)38/h1-3,7-8,12-13,16-18,22,24H,4-6,9-11,14-15H2,(H,37,38)(H,30,31,32,33)
InChIKeyHCHPAUZGDOEZFK-UHFFFAOYSA-N
MW510.60 g/mol
LogP4.69
Rot. Bonds7

About 1-[6-[(6-benzyl-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]pyrrolidine-2-carboxylic acid

1-[6-[(6-benzyl-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]pyrrolidine-2-carboxylic acid (PubChem CID 22329943) has the molecular formula C29H30N6O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is 1-[6-[(6-benzyl-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[6-[(6-benzyl-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]pyrrolidine-2-carboxylic acid
PubChem CID22329943
Molecular FormulaC29H30N6O3
Molecular Weight510.60 g/mol
Exact Mass510.24
IUPAC Name1-[6-[(6-benzyl-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1ccc(Nc2ncc3cc(Cc4ccccc4)c(=O)n(C4CCCC4)c3n2)nc1
InChIInChI=1S/C29H30N6O3/c36-27-20(15-19-7-2-1-3-8-19)16-21-17-31-29(33-26(21)35(27)22-9-4-5-10-22)32-25-13-12-23(18-30-25)34-14-6-11-24(34)28(37)38/h1-3,7-8,12-13,16-18,22,24H,4-6,9-11,14-15H2,(H,37,38)(H,30,31,32,33)
InChIKeyHCHPAUZGDOEZFK-UHFFFAOYSA-N
XLogP4.69
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(6-benzyl-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[6-[(6-benzyl-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]pyrrolidine-2-carboxylic acid (CID 22329943) is 1-[6-[(6-benzyl-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[6-[(6-benzyl-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[6-[(6-benzyl-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1c1ccc(Nc2ncc3cc(Cc4ccccc4)c(=O)n(C4CCCC4)c3n2)nc1.
What is the InChIKey of 1-[6-[(6-benzyl-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HCHPAUZGDOEZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3/c36-27-20(15-19-7-2-1-3-8-19)16-21-17-31-29(33-26(21)35(27)22-9-4-5-10-22)32-25-13-12-23(18-30-25)34-14-6-11-24(34)28(37)38/h1-3,7-8,12-13,16-18,22,24H,4-6,9-11,14-15H2,(H,37,38)(H,30,31,32,33).
What are the key properties of 1-[6-[(6-benzyl-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]pyrrolidine-2-carboxylic acid?
1-[6-[(6-benzyl-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]pyrrolidine-2-carboxylic acid has a molecular weight of 510.60 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(6-benzyl-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22329943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).