(4S,5R)-4-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one

C16H21FN6O — CID 129004543

IUPAC(4S,5R)-4-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCCc1ncnc(NC[C@@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2)c1F
InChIInChI=1S/C16H21FN6O/c1-4-12-14(17)16(20-9-19-12)18-6-10-5-13(24)23(3)15(10)11-7-21-22(2)8-11/h7-10,15H,4-6H2,1-3H3,(H,18,19,20)/t10-,15+/m0/s1
InChIKeyAZCGKSBHCYZLQP-ZUZCIYMTSA-N
MW332.38 g/mol
LogP1.54
Rot. Bonds5

About (4S,5R)-4-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one

(4S,5R)-4-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 129004543) has the molecular formula C16H21FN6O and a molecular weight of 332.38 g/mol. Its IUPAC name is (4S,5R)-4-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
PubChem CID129004543
Molecular FormulaC16H21FN6O
Molecular Weight332.38 g/mol
Exact Mass332.18
IUPAC Name(4S,5R)-4-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCCc1ncnc(NC[C@@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2)c1F
InChIInChI=1S/C16H21FN6O/c1-4-12-14(17)16(20-9-19-12)18-6-10-5-13(24)23(3)15(10)11-7-21-22(2)8-11/h7-10,15H,4-6H2,1-3H3,(H,18,19,20)/t10-,15+/m0/s1
InChIKeyAZCGKSBHCYZLQP-ZUZCIYMTSA-N
XLogP1.54
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The IUPAC name of (4S,5R)-4-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one (CID 129004543) is (4S,5R)-4-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-4-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for (4S,5R)-4-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one is CCc1ncnc(NC[C@@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2)c1F.
What is the InChIKey of (4S,5R)-4-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The InChIKey is AZCGKSBHCYZLQP-ZUZCIYMTSA-N. The full InChI is InChI=1S/C16H21FN6O/c1-4-12-14(17)16(20-9-19-12)18-6-10-5-13(24)23(3)15(10)11-7-21-22(2)8-11/h7-10,15H,4-6H2,1-3H3,(H,18,19,20)/t10-,15+/m0/s1.
What are the key properties of (4S,5R)-4-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
(4S,5R)-4-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 332.38 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 129004543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).