(4R,5S)-4-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one

C17H23FN6O — CID 129004565

IUPAC(4R,5S)-4-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
SMILESCCc1ncnc(N[C@@H]2CC(=O)N(C)[C@H]2c2c(C)nn(C)c2C)c1F
InChIInChI=1S/C17H23FN6O/c1-6-11-15(18)17(20-8-19-11)21-12-7-13(25)23(4)16(12)14-9(2)22-24(5)10(14)3/h8,12,16H,6-7H2,1-5H3,(H,19,20,21)/t12-,16-/m1/s1
InChIKeyUFMILESYPKGSET-MLGOLLRUSA-N
MW346.41 g/mol
LogP1.91
Rot. Bonds4

About (4R,5S)-4-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one

(4R,5S)-4-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 129004565) has the molecular formula C17H23FN6O and a molecular weight of 346.41 g/mol. Its IUPAC name is (4R,5S)-4-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-4-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
PubChem CID129004565
Molecular FormulaC17H23FN6O
Molecular Weight346.41 g/mol
Exact Mass346.19
IUPAC Name(4R,5S)-4-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
SMILESCCc1ncnc(N[C@@H]2CC(=O)N(C)[C@H]2c2c(C)nn(C)c2C)c1F
InChIInChI=1S/C17H23FN6O/c1-6-11-15(18)17(20-8-19-11)21-12-7-13(25)23(4)16(12)14-9(2)22-24(5)10(14)3/h8,12,16H,6-7H2,1-5H3,(H,19,20,21)/t12-,16-/m1/s1
InChIKeyUFMILESYPKGSET-MLGOLLRUSA-N
XLogP1.91
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The IUPAC name of (4R,5S)-4-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one (CID 129004565) is (4R,5S)-4-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-4-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for (4R,5S)-4-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one is CCc1ncnc(N[C@@H]2CC(=O)N(C)[C@H]2c2c(C)nn(C)c2C)c1F.
What is the InChIKey of (4R,5S)-4-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The InChIKey is UFMILESYPKGSET-MLGOLLRUSA-N. The full InChI is InChI=1S/C17H23FN6O/c1-6-11-15(18)17(20-8-19-11)21-12-7-13(25)23(4)16(12)14-9(2)22-24(5)10(14)3/h8,12,16H,6-7H2,1-5H3,(H,19,20,21)/t12-,16-/m1/s1.
What are the key properties of (4R,5S)-4-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
(4R,5S)-4-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 346.41 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 129004565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).