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

C27H32F3N7O2 — CID 171400759

IUPAC[(6R)-6-methyl-2-[(1-methylpyrazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-4-yl]methanone
SMILESC[C@@H]1Cc2cnc(NCc3ccn(C)n3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C27H32F3N7O2/c1-17-11-19-13-31-26(32-14-20-7-10-36(3)34-20)33-24(19)16-37(17)25(38)22-8-9-35(2)15-23(22)18-5-4-6-21(12-18)39-27(28,29)30/h4-7,10,12-13,17,22-23H,8-9,11,14-16H2,1-3H3,(H,31,32,33)/t17-,22+,23-/m1/s1
InChIKeyGLKZYVBZIPJPCD-MQNAVGNWSA-N
MW543.59 g/mol
LogP3.73
Rot. Bonds6

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

[(6R)-6-methyl-2-[(1-methylpyrazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-4-yl]methanone (PubChem CID 171400759) has the molecular formula C27H32F3N7O2 and a molecular weight of 543.59 g/mol. Its IUPAC name is [(6R)-6-methyl-2-[(1-methylpyrazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(6R)-6-methyl-2-[(1-methylpyrazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-4-yl]methanone
PubChem CID171400759
Molecular FormulaC27H32F3N7O2
Molecular Weight543.59 g/mol
Exact Mass543.26
IUPAC Name[(6R)-6-methyl-2-[(1-methylpyrazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-4-yl]methanone
SMILESC[C@@H]1Cc2cnc(NCc3ccn(C)n3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C27H32F3N7O2/c1-17-11-19-13-31-26(32-14-20-7-10-36(3)34-20)33-24(19)16-37(17)25(38)22-8-9-35(2)15-23(22)18-5-4-6-21(12-18)39-27(28,29)30/h4-7,10,12-13,17,22-23H,8-9,11,14-16H2,1-3H3,(H,31,32,33)/t17-,22+,23-/m1/s1
InChIKeyGLKZYVBZIPJPCD-MQNAVGNWSA-N
XLogP3.73
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.59
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

[(6R)-6-methyl-2-[(1-methylpyrazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4R)-1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-4-yl]methanone
CID 163200274
[(3S)-3-methyl-7-[(1-methylpyrazol-3-yl)methylamino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone
CID 163219554
[(6R)-6-methyl-2-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone
CID 163200232
[(6R)-2-(benzylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-3-phenyl-1-(trideuteriomethyl)piperidin-4-yl]methanone
CID 171400775
[(6R)-2-[(1,3-dimethylpyrazol-4-yl)amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone
CID 171400773
[(6R)-2-[(1,5-dimethylpyrazol-4-yl)amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone
CID 163219589
[(6R)-6-methyl-2-[[(9S)-6-oxaspiro[4.5]decan-9-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone
CID 171400708
[(2S)-4-methyl-2-phenylpiperazin-1-yl]-[(6R)-6-methyl-2-(piperidin-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 163219466
(1-methylpyrazol-3-yl)-[3-(trifluoromethoxy)phenyl]methanone
CID 65195644
[(6R)-6-methyl-2-(1H-pyrazol-5-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1,2,3-trimethyl-3-methylsulfanylpiperidin-4-yl]methanone
CID 163219526
trans-(1R,2S)-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-ol
CID 91657247
1-(3-methylpyrrolidin-1-yl)-2-[4-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]ethanone
CID 146648095

Frequently Asked Questions

What is the IUPAC name of [(6R)-6-methyl-2-[(1-methylpyrazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-4-yl]methanone?
The IUPAC name of [(6R)-6-methyl-2-[(1-methylpyrazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-4-yl]methanone (CID 171400759) is [(6R)-6-methyl-2-[(1-methylpyrazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-4-yl]methanone.
What is the SMILES notation for [(6R)-6-methyl-2-[(1-methylpyrazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-4-yl]methanone?
The canonical SMILES for [(6R)-6-methyl-2-[(1-methylpyrazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-4-yl]methanone is C[C@@H]1Cc2cnc(NCc3ccn(C)n3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1cccc(OC(F)(F)F)c1.
What is the InChIKey of [(6R)-6-methyl-2-[(1-methylpyrazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-4-yl]methanone?
The InChIKey is GLKZYVBZIPJPCD-MQNAVGNWSA-N. The full InChI is InChI=1S/C27H32F3N7O2/c1-17-11-19-13-31-26(32-14-20-7-10-36(3)34-20)33-24(19)16-37(17)25(38)22-8-9-35(2)15-23(22)18-5-4-6-21(12-18)39-27(28,29)30/h4-7,10,12-13,17,22-23H,8-9,11,14-16H2,1-3H3,(H,31,32,33)/t17-,22+,23-/m1/s1.
What are the key properties of [(6R)-6-methyl-2-[(1-methylpyrazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-4-yl]methanone?
[(6R)-6-methyl-2-[(1-methylpyrazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-4-yl]methanone has a molecular weight of 543.59 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-6-methyl-2-[(1-methylpyrazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-4-yl]methanone is sourced from PubChem (CID 171400759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).