(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide

C24H27N9O3 — CID 90293462

IUPAC(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide
SMILESC[C@@H]1CCCN1c1ncc(-c2cccc(NC(=O)[C@H](C)n3cnc4c3c(=O)n(C)c(=O)n4C)n2)cn1
InChIInChI=1S/C24H27N9O3/c1-14-7-6-10-32(14)23-25-11-16(12-26-23)17-8-5-9-18(28-17)29-21(34)15(2)33-13-27-20-19(33)22(35)31(4)24(36)30(20)3/h5,8-9,11-15H,6-7,10H2,1-4H3,(H,28,29,34)/t14-,15+/m1/s1
InChIKeySUBBMXLJMJMQIM-CABCVRRESA-N
MW489.54 g/mol
LogP1.47
Rot. Bonds5

About (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide

(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide (PubChem CID 90293462) has the molecular formula C24H27N9O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide
PubChem CID90293462
Molecular FormulaC24H27N9O3
Molecular Weight489.54 g/mol
Exact Mass489.22
IUPAC Name(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide
SMILESC[C@@H]1CCCN1c1ncc(-c2cccc(NC(=O)[C@H](C)n3cnc4c3c(=O)n(C)c(=O)n4C)n2)cn1
InChIInChI=1S/C24H27N9O3/c1-14-7-6-10-32(14)23-25-11-16(12-26-23)17-8-5-9-18(28-17)29-21(34)15(2)33-13-27-20-19(33)22(35)31(4)24(36)30(20)3/h5,8-9,11-15H,6-7,10H2,1-4H3,(H,28,29,34)/t14-,15+/m1/s1
InChIKeySUBBMXLJMJMQIM-CABCVRRESA-N
XLogP1.47
TPSA132.83 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide?
The IUPAC name of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide (CID 90293462) is (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide.
What is the SMILES notation for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide?
The canonical SMILES for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide is C[C@@H]1CCCN1c1ncc(-c2cccc(NC(=O)[C@H](C)n3cnc4c3c(=O)n(C)c(=O)n4C)n2)cn1.
What is the InChIKey of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide?
The InChIKey is SUBBMXLJMJMQIM-CABCVRRESA-N. The full InChI is InChI=1S/C24H27N9O3/c1-14-7-6-10-32(14)23-25-11-16(12-26-23)17-8-5-9-18(28-17)29-21(34)15(2)33-13-27-20-19(33)22(35)31(4)24(36)30(20)3/h5,8-9,11-15H,6-7,10H2,1-4H3,(H,28,29,34)/t14-,15+/m1/s1.
What are the key properties of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide?
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide has a molecular weight of 489.54 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide is sourced from PubChem (CID 90293462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).