[(6R)-2-[(2,6-difluorophenyl)methylamino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone

C28H31F2N5O — CID 163200224

IUPAC[(6R)-2-[(2,6-difluorophenyl)methylamino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone
SMILESC[C@@H]1Cc2cnc(NCc3c(F)cccc3F)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1
InChIInChI=1S/C28H31F2N5O/c1-18-13-20-14-31-28(32-15-22-24(29)9-6-10-25(22)30)33-26(20)17-35(18)27(36)21-11-12-34(2)16-23(21)19-7-4-3-5-8-19/h3-10,14,18,21,23H,11-13,15-17H2,1-2H3,(H,31,32,33)/t18-,21+,23-/m1/s1
InChIKeyFCALXDFJLVUWIQ-RZFNWQHOSA-N
MW491.59 g/mol
LogP4.38
Rot. Bonds5

About [(6R)-2-[(2,6-difluorophenyl)methylamino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone

[(6R)-2-[(2,6-difluorophenyl)methylamino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone (PubChem CID 163200224) has the molecular formula C28H31F2N5O and a molecular weight of 491.59 g/mol. Its IUPAC name is [(6R)-2-[(2,6-difluorophenyl)methylamino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name[(6R)-2-[(2,6-difluorophenyl)methylamino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone
PubChem CID163200224
Molecular FormulaC28H31F2N5O
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Name[(6R)-2-[(2,6-difluorophenyl)methylamino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone
SMILESC[C@@H]1Cc2cnc(NCc3c(F)cccc3F)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1
InChIInChI=1S/C28H31F2N5O/c1-18-13-20-14-31-28(32-15-22-24(29)9-6-10-25(22)30)33-26(20)17-35(18)27(36)21-11-12-34(2)16-23(21)19-7-4-3-5-8-19/h3-10,14,18,21,23H,11-13,15-17H2,1-2H3,(H,31,32,33)/t18-,21+,23-/m1/s1
InChIKeyFCALXDFJLVUWIQ-RZFNWQHOSA-N
XLogP4.38
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(6R)-2-[(2,6-difluorophenyl)methylamino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone with MolForge

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Related Compounds

4-(4-Fluorophenyl)-1-methyl-5-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-YL)-2-piperidin-4-YL-1,2-dihydro-3H-pyrazol-3-one
CID 5326958
4-fluoro-N-[(1S,2S)-2-methyl-1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclopropyl]benzamide
CID 142580265
4-methyl-N-{4-methyl-2-[4-(pyrimidin-2-yl)piperazin-1-yl]quinolin-6-yl}cyclohexane-1-carboxamide
CID 4244680
Pyrimidine-4-carboxamide, 60
CID 44520957
Pyrimidine-4-carboxamide, 62
CID 44520958
N-[4-[(2-amino-5,6,7,8-tetrahydroquinazolin-6-yl)-propylamino]butyl]-4-phenylbenzamide
CID 44325025
N-(4-fluorophenyl)-1-[1-(2-methylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]cyclobutane-1-carboxamide
CID 164612087
N-[(4-fluorophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
CID 3223222
1-methyl-N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-2-carboxamide
CID 71583159
N-(3,5-bis(trifluoromethyl)benzyl)-1-isopropyl-3-(4-(pyrimidin-4-yl)piperidin-1-yl)cyclopentanecarboxamide
CID 10030247
2-[3-(4-Fluorophenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
CID 11187702
6-(4-(pyridin-2-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)-3,4-dihydroquinolin-2(1H)-one
CID 11596788

Frequently Asked Questions

What is the IUPAC name of [(6R)-2-[(2,6-difluorophenyl)methylamino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone?
The IUPAC name of [(6R)-2-[(2,6-difluorophenyl)methylamino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone (CID 163200224) is [(6R)-2-[(2,6-difluorophenyl)methylamino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone.
What is the SMILES notation for [(6R)-2-[(2,6-difluorophenyl)methylamino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone?
The canonical SMILES for [(6R)-2-[(2,6-difluorophenyl)methylamino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone is C[C@@H]1Cc2cnc(NCc3c(F)cccc3F)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1.
What is the InChIKey of [(6R)-2-[(2,6-difluorophenyl)methylamino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone?
The InChIKey is FCALXDFJLVUWIQ-RZFNWQHOSA-N. The full InChI is InChI=1S/C28H31F2N5O/c1-18-13-20-14-31-28(32-15-22-24(29)9-6-10-25(22)30)33-26(20)17-35(18)27(36)21-11-12-34(2)16-23(21)19-7-4-3-5-8-19/h3-10,14,18,21,23H,11-13,15-17H2,1-2H3,(H,31,32,33)/t18-,21+,23-/m1/s1.
What are the key properties of [(6R)-2-[(2,6-difluorophenyl)methylamino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone?
[(6R)-2-[(2,6-difluorophenyl)methylamino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone has a molecular weight of 491.59 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-2-[(2,6-difluorophenyl)methylamino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone is sourced from PubChem (CID 163200224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).