4-amino-1-(6-amino-5-chloropyrimidin-4-yl)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]piperidine-4-carboxamide;methane

C20H28ClFN6O2 — CID 158240461

IUPAC4-amino-1-(6-amino-5-chloropyrimidin-4-yl)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]piperidine-4-carboxamide;methane
SMILESC.Nc1ncnc(N2CCC(N)(C(=O)N[C@@H](CCO)c3ccc(F)cc3)CC2)c1Cl
InChIInChI=1S/C19H24ClFN6O2.CH4/c20-15-16(22)24-11-25-17(15)27-8-6-19(23,7-9-27)18(29)26-14(5-10-28)12-1-3-13(21)4-2-12;/h1-4,11,14,28H,5-10,23H2,(H,26,29)(H2,22,24,25);1H4/t14-;/m0./s1
InChIKeyGFMALFICEDTGJA-UQKRIMTDSA-N
MW438.94 g/mol
LogP2.03
Rot. Bonds6

About 4-amino-1-(6-amino-5-chloropyrimidin-4-yl)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]piperidine-4-carboxamide;methane

4-amino-1-(6-amino-5-chloropyrimidin-4-yl)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]piperidine-4-carboxamide;methane (PubChem CID 158240461) has the molecular formula C20H28ClFN6O2 and a molecular weight of 438.94 g/mol. Its IUPAC name is 4-amino-1-(6-amino-5-chloropyrimidin-4-yl)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]piperidine-4-carboxamide;methane.

Molecular Properties

Compound Name4-amino-1-(6-amino-5-chloropyrimidin-4-yl)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]piperidine-4-carboxamide;methane
PubChem CID158240461
Molecular FormulaC20H28ClFN6O2
Molecular Weight438.94 g/mol
Exact Mass438.19
IUPAC Name4-amino-1-(6-amino-5-chloropyrimidin-4-yl)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]piperidine-4-carboxamide;methane
SMILESC.Nc1ncnc(N2CCC(N)(C(=O)N[C@@H](CCO)c3ccc(F)cc3)CC2)c1Cl
InChIInChI=1S/C19H24ClFN6O2.CH4/c20-15-16(22)24-11-25-17(15)27-8-6-19(23,7-9-27)18(29)26-14(5-10-28)12-1-3-13(21)4-2-12;/h1-4,11,14,28H,5-10,23H2,(H,26,29)(H2,22,24,25);1H4/t14-;/m0./s1
InChIKeyGFMALFICEDTGJA-UQKRIMTDSA-N
XLogP2.03
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-1-(6-amino-5-chloropyrimidin-4-yl)-N-[(1S)-1-(4-chlorophenyl)propyl]piperidine-4-carboxamide
CID 118053775
4-amino-6-[4-amino-4-[[3-hydroxy-1-(4-methylphenyl)propyl]carbamoyl]piperidin-1-yl]pyrimidine-5-carboxylic acid
CID 175015358
4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-3-hydroxy-1-phenylpropyl]piperidine-4-carboxamide
CID 89446847
4-amino-1-(6-amino-5-chloropyrimidin-4-yl)-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]piperidine-4-carboxamide
CID 123291872
4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-cyclopenta[d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 160523142
4-amino-6-[4-amino-4-[[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]piperidin-1-yl]pyrimidine-5-carboxamide
CID 89446730
(2S,3S,4S,5R,6R)-6-[(3S)-3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-3-(4-chlorophenyl)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 172866506
4-amino-N-[(4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 45141814
4-amino-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 68731425
5-chloro-6-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyrimidin-4-amine
CID 136522199
5-chloro-6-(4,4-dimethylpiperidin-1-yl)pyrimidin-4-amine
CID 106811990
4-amino-N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;ethane;ethanol
CID 178015306

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(6-amino-5-chloropyrimidin-4-yl)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]piperidine-4-carboxamide;methane?
The IUPAC name of 4-amino-1-(6-amino-5-chloropyrimidin-4-yl)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]piperidine-4-carboxamide;methane (CID 158240461) is 4-amino-1-(6-amino-5-chloropyrimidin-4-yl)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]piperidine-4-carboxamide;methane.
What is the SMILES notation for 4-amino-1-(6-amino-5-chloropyrimidin-4-yl)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]piperidine-4-carboxamide;methane?
The canonical SMILES for 4-amino-1-(6-amino-5-chloropyrimidin-4-yl)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]piperidine-4-carboxamide;methane is C.Nc1ncnc(N2CCC(N)(C(=O)N[C@@H](CCO)c3ccc(F)cc3)CC2)c1Cl.
What is the InChIKey of 4-amino-1-(6-amino-5-chloropyrimidin-4-yl)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]piperidine-4-carboxamide;methane?
The InChIKey is GFMALFICEDTGJA-UQKRIMTDSA-N. The full InChI is InChI=1S/C19H24ClFN6O2.CH4/c20-15-16(22)24-11-25-17(15)27-8-6-19(23,7-9-27)18(29)26-14(5-10-28)12-1-3-13(21)4-2-12;/h1-4,11,14,28H,5-10,23H2,(H,26,29)(H2,22,24,25);1H4/t14-;/m0./s1.
What are the key properties of 4-amino-1-(6-amino-5-chloropyrimidin-4-yl)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]piperidine-4-carboxamide;methane?
4-amino-1-(6-amino-5-chloropyrimidin-4-yl)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]piperidine-4-carboxamide;methane has a molecular weight of 438.94 g/mol, XLogP of 2.03, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(6-amino-5-chloropyrimidin-4-yl)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]piperidine-4-carboxamide;methane is sourced from PubChem (CID 158240461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).