(3S)-1-[2-[(4-acetamidocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide

C21H31FN6O2 — CID 172590442

IUPAC(3S)-1-[2-[(4-acetamidocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
SMILESCC(=O)NC1CCC(Nc2ncc(F)c(N3CCC[C@H](C(=O)NC4CC4)C3)n2)CC1
InChIInChI=1S/C21H31FN6O2/c1-13(29)24-15-4-8-17(9-5-15)26-21-23-11-18(22)19(27-21)28-10-2-3-14(12-28)20(30)25-16-6-7-16/h11,14-17H,2-10,12H2,1H3,(H,24,29)(H,25,30)(H,23,26,27)/t14-,15?,17?/m0/s1
InChIKeyDGIDNRXRGVLDFT-UQPPLGOBSA-N
MW418.52 g/mol
LogP1.97
Rot. Bonds6

About (3S)-1-[2-[(4-acetamidocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide

(3S)-1-[2-[(4-acetamidocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide (PubChem CID 172590442) has the molecular formula C21H31FN6O2 and a molecular weight of 418.52 g/mol. Its IUPAC name is (3S)-1-[2-[(4-acetamidocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-[(4-acetamidocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
PubChem CID172590442
Molecular FormulaC21H31FN6O2
Molecular Weight418.52 g/mol
Exact Mass418.25
IUPAC Name(3S)-1-[2-[(4-acetamidocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
SMILESCC(=O)NC1CCC(Nc2ncc(F)c(N3CCC[C@H](C(=O)NC4CC4)C3)n2)CC1
InChIInChI=1S/C21H31FN6O2/c1-13(29)24-15-4-8-17(9-5-15)26-21-23-11-18(22)19(27-21)28-10-2-3-14(12-28)20(30)25-16-6-7-16/h11,14-17H,2-10,12H2,1H3,(H,24,29)(H,25,30)(H,23,26,27)/t14-,15?,17?/m0/s1
InChIKeyDGIDNRXRGVLDFT-UQPPLGOBSA-N
XLogP1.97
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[2-[(4-acetamidocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(4-acetamidocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-[(4-acetamidocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide (CID 172590442) is (3S)-1-[2-[(4-acetamidocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-[(4-acetamidocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-[(4-acetamidocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide is CC(=O)NC1CCC(Nc2ncc(F)c(N3CCC[C@H](C(=O)NC4CC4)C3)n2)CC1.
What is the InChIKey of (3S)-1-[2-[(4-acetamidocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide?
The InChIKey is DGIDNRXRGVLDFT-UQPPLGOBSA-N. The full InChI is InChI=1S/C21H31FN6O2/c1-13(29)24-15-4-8-17(9-5-15)26-21-23-11-18(22)19(27-21)28-10-2-3-14(12-28)20(30)25-16-6-7-16/h11,14-17H,2-10,12H2,1H3,(H,24,29)(H,25,30)(H,23,26,27)/t14-,15?,17?/m0/s1.
What are the key properties of (3S)-1-[2-[(4-acetamidocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide?
(3S)-1-[2-[(4-acetamidocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[(4-acetamidocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide is sourced from PubChem (CID 172590442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).