(3S)-3-[(6-amino-5-chloropyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one

C11H13ClF3N5O — CID 125139036

IUPAC(3S)-3-[(6-amino-5-chloropyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESNc1ncnc(N[C@H]2CCCN(CC(F)(F)F)C2=O)c1Cl
InChIInChI=1S/C11H13ClF3N5O/c12-7-8(16)17-5-18-9(7)19-6-2-1-3-20(10(6)21)4-11(13,14)15/h5-6H,1-4H2,(H3,16,17,18,19)/t6-/m0/s1
InChIKeyPPLMWLMJCBCQDW-LURJTMIESA-N
MW323.71 g/mol
LogP1.68
Rot. Bonds3

About (3S)-3-[(6-amino-5-chloropyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one

(3S)-3-[(6-amino-5-chloropyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one (PubChem CID 125139036) has the molecular formula C11H13ClF3N5O and a molecular weight of 323.71 g/mol. Its IUPAC name is (3S)-3-[(6-amino-5-chloropyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(6-amino-5-chloropyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one
PubChem CID125139036
Molecular FormulaC11H13ClF3N5O
Molecular Weight323.71 g/mol
Exact Mass323.08
IUPAC Name(3S)-3-[(6-amino-5-chloropyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESNc1ncnc(N[C@H]2CCCN(CC(F)(F)F)C2=O)c1Cl
InChIInChI=1S/C11H13ClF3N5O/c12-7-8(16)17-5-18-9(7)19-6-2-1-3-20(10(6)21)4-11(13,14)15/h5-6H,1-4H2,(H3,16,17,18,19)/t6-/m0/s1
InChIKeyPPLMWLMJCBCQDW-LURJTMIESA-N
XLogP1.68
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.71
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(6-amino-5-chloropyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The IUPAC name of (3S)-3-[(6-amino-5-chloropyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one (CID 125139036) is (3S)-3-[(6-amino-5-chloropyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one.
What is the SMILES notation for (3S)-3-[(6-amino-5-chloropyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The canonical SMILES for (3S)-3-[(6-amino-5-chloropyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one is Nc1ncnc(N[C@H]2CCCN(CC(F)(F)F)C2=O)c1Cl.
What is the InChIKey of (3S)-3-[(6-amino-5-chloropyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The InChIKey is PPLMWLMJCBCQDW-LURJTMIESA-N. The full InChI is InChI=1S/C11H13ClF3N5O/c12-7-8(16)17-5-18-9(7)19-6-2-1-3-20(10(6)21)4-11(13,14)15/h5-6H,1-4H2,(H3,16,17,18,19)/t6-/m0/s1.
What are the key properties of (3S)-3-[(6-amino-5-chloropyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
(3S)-3-[(6-amino-5-chloropyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one has a molecular weight of 323.71 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(6-amino-5-chloropyrimidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one is sourced from PubChem (CID 125139036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).