(5R)-5-[(3S)-3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one

C24H24N6O2 — CID 95851097

IUPAC(5R)-5-[(3S)-3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](C(=O)N2CC[C@H](c3nc(Nc4ccccc4)cc(-c4cccnc4)n3)C2)N1
InChIInChI=1S/C24H24N6O2/c31-22-9-8-19(27-22)24(32)30-12-10-17(15-30)23-28-20(16-5-4-11-25-14-16)13-21(29-23)26-18-6-2-1-3-7-18/h1-7,11,13-14,17,19H,8-10,12,15H2,(H,27,31)(H,26,28,29)/t17-,19+/m0/s1
InChIKeyDHWAVXOWVMKZPE-PKOBYXMFSA-N
MW428.50 g/mol
LogP2.88
Rot. Bonds5

About (5R)-5-[(3S)-3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one

(5R)-5-[(3S)-3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one (PubChem CID 95851097) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is (5R)-5-[(3S)-3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[(3S)-3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
PubChem CID95851097
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name(5R)-5-[(3S)-3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](C(=O)N2CC[C@H](c3nc(Nc4ccccc4)cc(-c4cccnc4)n3)C2)N1
InChIInChI=1S/C24H24N6O2/c31-22-9-8-19(27-22)24(32)30-12-10-17(15-30)23-28-20(16-5-4-11-25-14-16)13-21(29-23)26-18-6-2-1-3-7-18/h1-7,11,13-14,17,19H,8-10,12,15H2,(H,27,31)(H,26,28,29)/t17-,19+/m0/s1
InChIKeyDHWAVXOWVMKZPE-PKOBYXMFSA-N
XLogP2.88
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(3S)-3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[(3S)-3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one (CID 95851097) is (5R)-5-[(3S)-3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[(3S)-3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[(3S)-3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one is O=C1CC[C@H](C(=O)N2CC[C@H](c3nc(Nc4ccccc4)cc(-c4cccnc4)n3)C2)N1.
What is the InChIKey of (5R)-5-[(3S)-3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is DHWAVXOWVMKZPE-PKOBYXMFSA-N. The full InChI is InChI=1S/C24H24N6O2/c31-22-9-8-19(27-22)24(32)30-12-10-17(15-30)23-28-20(16-5-4-11-25-14-16)13-21(29-23)26-18-6-2-1-3-7-18/h1-7,11,13-14,17,19H,8-10,12,15H2,(H,27,31)(H,26,28,29)/t17-,19+/m0/s1.
What are the key properties of (5R)-5-[(3S)-3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one?
(5R)-5-[(3S)-3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 428.50 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(3S)-3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 95851097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).