2-[(3S)-3-aminopiperidin-1-yl]-4-[[5-(4,4-difluorocyclohexen-1-yl)-6-oxo-1-propan-2-yl-3-pyridinyl]amino]pyrimidine-5-carboxamide

C24H31F2N7O2 — CID 150770085

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[[5-(4,4-difluorocyclohexen-1-yl)-6-oxo-1-propan-2-yl-3-pyridinyl]amino]pyrimidine-5-carboxamide
SMILESCC(C)n1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C2=CCC(F)(F)CC2)c1=O
InChIInChI=1S/C24H31F2N7O2/c1-14(2)33-13-17(10-18(22(33)35)15-5-7-24(25,26)8-6-15)30-21-19(20(28)34)11-29-23(31-21)32-9-3-4-16(27)12-32/h5,10-11,13-14,16H,3-4,6-9,12,27H2,1-2H3,(H2,28,34)(H,29,30,31)/t16-/m0/s1
InChIKeyJZRGUQHTJWVYHA-INIZCTEOSA-N
MW487.56 g/mol
LogP3.19
Rot. Bonds6

About 2-[(3S)-3-aminopiperidin-1-yl]-4-[[5-(4,4-difluorocyclohexen-1-yl)-6-oxo-1-propan-2-yl-3-pyridinyl]amino]pyrimidine-5-carboxamide

2-[(3S)-3-aminopiperidin-1-yl]-4-[[5-(4,4-difluorocyclohexen-1-yl)-6-oxo-1-propan-2-yl-3-pyridinyl]amino]pyrimidine-5-carboxamide (PubChem CID 150770085) has the molecular formula C24H31F2N7O2 and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[5-(4,4-difluorocyclohexen-1-yl)-6-oxo-1-propan-2-yl-3-pyridinyl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[5-(4,4-difluorocyclohexen-1-yl)-6-oxo-1-propan-2-yl-3-pyridinyl]amino]pyrimidine-5-carboxamide
PubChem CID150770085
Molecular FormulaC24H31F2N7O2
Molecular Weight487.56 g/mol
Exact Mass487.25
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[5-(4,4-difluorocyclohexen-1-yl)-6-oxo-1-propan-2-yl-3-pyridinyl]amino]pyrimidine-5-carboxamide
SMILESCC(C)n1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C2=CCC(F)(F)CC2)c1=O
InChIInChI=1S/C24H31F2N7O2/c1-14(2)33-13-17(10-18(22(33)35)15-5-7-24(25,26)8-6-15)30-21-19(20(28)34)11-29-23(31-21)32-9-3-4-16(27)12-32/h5,10-11,13-14,16H,3-4,6-9,12,27H2,1-2H3,(H2,28,34)(H,29,30,31)/t16-/m0/s1
InChIKeyJZRGUQHTJWVYHA-INIZCTEOSA-N
XLogP3.19
TPSA132.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(3S)-3-aminopiperidin-1-yl]-4-[[5-(4,4-difluorocyclohexen-1-yl)-6-oxo-1-propan-2-yl-3-pyridinyl]amino]pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[5-(4,4-difluorocyclohexen-1-yl)-6-oxo-1-propan-2-yl-3-pyridinyl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[5-(4,4-difluorocyclohexen-1-yl)-6-oxo-1-propan-2-yl-3-pyridinyl]amino]pyrimidine-5-carboxamide (CID 150770085) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[5-(4,4-difluorocyclohexen-1-yl)-6-oxo-1-propan-2-yl-3-pyridinyl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[5-(4,4-difluorocyclohexen-1-yl)-6-oxo-1-propan-2-yl-3-pyridinyl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[5-(4,4-difluorocyclohexen-1-yl)-6-oxo-1-propan-2-yl-3-pyridinyl]amino]pyrimidine-5-carboxamide is CC(C)n1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C2=CCC(F)(F)CC2)c1=O.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[5-(4,4-difluorocyclohexen-1-yl)-6-oxo-1-propan-2-yl-3-pyridinyl]amino]pyrimidine-5-carboxamide?
The InChIKey is JZRGUQHTJWVYHA-INIZCTEOSA-N. The full InChI is InChI=1S/C24H31F2N7O2/c1-14(2)33-13-17(10-18(22(33)35)15-5-7-24(25,26)8-6-15)30-21-19(20(28)34)11-29-23(31-21)32-9-3-4-16(27)12-32/h5,10-11,13-14,16H,3-4,6-9,12,27H2,1-2H3,(H2,28,34)(H,29,30,31)/t16-/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[5-(4,4-difluorocyclohexen-1-yl)-6-oxo-1-propan-2-yl-3-pyridinyl]amino]pyrimidine-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-[[5-(4,4-difluorocyclohexen-1-yl)-6-oxo-1-propan-2-yl-3-pyridinyl]amino]pyrimidine-5-carboxamide has a molecular weight of 487.56 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[5-(4,4-difluorocyclohexen-1-yl)-6-oxo-1-propan-2-yl-3-pyridinyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 150770085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).