(4R)-4-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-(2-methoxyethyl)pyrrolidin-2-one

C22H35N5O3 — CID 95802304

IUPAC(4R)-4-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCNc1cc([C@@H]2CC(=O)N(CCOC)C2)nc(C2CCN(C(=O)C(C)(C)C)CC2)n1
InChIInChI=1S/C22H35N5O3/c1-22(2,3)21(29)26-8-6-15(7-9-26)20-24-17(13-18(23-4)25-20)16-12-19(28)27(14-16)10-11-30-5/h13,15-16H,6-12,14H2,1-5H3,(H,23,24,25)/t16-/m1/s1
InChIKeyZXNPNYWHSBCKIE-MRXNPFEDSA-N
MW417.55 g/mol
LogP2.23
Rot. Bonds6

About (4R)-4-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-(2-methoxyethyl)pyrrolidin-2-one

(4R)-4-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-(2-methoxyethyl)pyrrolidin-2-one (PubChem CID 95802304) has the molecular formula C22H35N5O3 and a molecular weight of 417.55 g/mol. Its IUPAC name is (4R)-4-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-(2-methoxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
PubChem CID95802304
Molecular FormulaC22H35N5O3
Molecular Weight417.55 g/mol
Exact Mass417.27
IUPAC Name(4R)-4-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCNc1cc([C@@H]2CC(=O)N(CCOC)C2)nc(C2CCN(C(=O)C(C)(C)C)CC2)n1
InChIInChI=1S/C22H35N5O3/c1-22(2,3)21(29)26-8-6-15(7-9-26)20-24-17(13-18(23-4)25-20)16-12-19(28)27(14-16)10-11-30-5/h13,15-16H,6-12,14H2,1-5H3,(H,23,24,25)/t16-/m1/s1
InChIKeyZXNPNYWHSBCKIE-MRXNPFEDSA-N
XLogP2.23
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-methoxyethyl)-4-[6-(methylamino)-2-[1-(2-methylpropanoyl)piperidin-4-yl]pyrimidin-4-yl]pyrrolidin-2-one
CID 110218953
(4R)-4-[2-(1-benzoylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 95802308
(4S)-4-[2-(1-acetylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 92619299
4-[2-(1-acetylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 110250887
(4S)-4-[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one
CID 92619325
4-[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one
CID 110250901
(4R)-4-[2-(1-butanoylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 92619191
2-(azepan-1-yl)-4-[(3R)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136869579
4-[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one
CID 110250874
1-(2-methoxyethyl)-4-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 110245917
N-[[4-(dimethylamino)-6-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylcyclopentanecarboxamide
CID 110250852
1-(2-methoxyethyl)-4-[4-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 72846613

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The IUPAC name of (4R)-4-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-(2-methoxyethyl)pyrrolidin-2-one (CID 95802304) is (4R)-4-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-(2-methoxyethyl)pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-(2-methoxyethyl)pyrrolidin-2-one is CNc1cc([C@@H]2CC(=O)N(CCOC)C2)nc(C2CCN(C(=O)C(C)(C)C)CC2)n1.
What is the InChIKey of (4R)-4-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The InChIKey is ZXNPNYWHSBCKIE-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H35N5O3/c1-22(2,3)21(29)26-8-6-15(7-9-26)20-24-17(13-18(23-4)25-20)16-12-19(28)27(14-16)10-11-30-5/h13,15-16H,6-12,14H2,1-5H3,(H,23,24,25)/t16-/m1/s1.
What are the key properties of (4R)-4-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
(4R)-4-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-(2-methoxyethyl)pyrrolidin-2-one has a molecular weight of 417.55 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-(2-methoxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 95802304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).