(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-1-methylpyrrolidin-2-one

C16H21FN6O — CID 129004494

IUPAC(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-1-methylpyrrolidin-2-one
SMILESCCc1ncnc(N[C@@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2C)c1F
InChIInChI=1S/C16H21FN6O/c1-5-11-14(17)16(19-8-18-11)21-12-6-13(24)22(3)15(12)10-7-20-23(4)9(10)2/h7-8,12,15H,5-6H2,1-4H3,(H,18,19,21)/t12-,15+/m1/s1
InChIKeyGFTYQSYCZGVKJH-DOMZBBRYSA-N
MW332.38 g/mol
LogP1.60
Rot. Bonds4

About (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-1-methylpyrrolidin-2-one

(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-1-methylpyrrolidin-2-one (PubChem CID 129004494) has the molecular formula C16H21FN6O and a molecular weight of 332.38 g/mol. Its IUPAC name is (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-1-methylpyrrolidin-2-one
PubChem CID129004494
Molecular FormulaC16H21FN6O
Molecular Weight332.38 g/mol
Exact Mass332.18
IUPAC Name(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-1-methylpyrrolidin-2-one
SMILESCCc1ncnc(N[C@@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2C)c1F
InChIInChI=1S/C16H21FN6O/c1-5-11-14(17)16(19-8-18-11)21-12-6-13(24)22(3)15(12)10-7-20-23(4)9(10)2/h7-8,12,15H,5-6H2,1-4H3,(H,18,19,21)/t12-,15+/m1/s1
InChIKeyGFTYQSYCZGVKJH-DOMZBBRYSA-N
XLogP1.60
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-1-methylpyrrolidin-2-one?
The IUPAC name of (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-1-methylpyrrolidin-2-one (CID 129004494) is (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-1-methylpyrrolidin-2-one?
The canonical SMILES for (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-1-methylpyrrolidin-2-one is CCc1ncnc(N[C@@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2C)c1F.
What is the InChIKey of (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-1-methylpyrrolidin-2-one?
The InChIKey is GFTYQSYCZGVKJH-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H21FN6O/c1-5-11-14(17)16(19-8-18-11)21-12-6-13(24)22(3)15(12)10-7-20-23(4)9(10)2/h7-8,12,15H,5-6H2,1-4H3,(H,18,19,21)/t12-,15+/m1/s1.
What are the key properties of (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-1-methylpyrrolidin-2-one?
(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-1-methylpyrrolidin-2-one has a molecular weight of 332.38 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 129004494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).