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

C21H28F3N7O — CID 163200295

IUPAC[(6R)-6-methyl-2-[(1-methylpyrazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone
SMILESC[C@@H]1Cc2cnc(NCc3ccn(C)n3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1C(F)(F)F
InChIInChI=1S/C21H28F3N7O/c1-13-8-14-9-25-20(26-10-15-4-7-30(3)28-15)27-18(14)12-31(13)19(32)16-5-6-29(2)11-17(16)21(22,23)24/h4,7,9,13,16-17H,5-6,8,10-12H2,1-3H3,(H,25,26,27)/t13-,16+,17+/m1/s1
InChIKeyBYNLQCAMWHJCMB-COXVUDFISA-N
MW451.50 g/mol
LogP2.23
Rot. Bonds4

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

[(6R)-6-methyl-2-[(1-methylpyrazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone (PubChem CID 163200295) has the molecular formula C21H28F3N7O and a molecular weight of 451.50 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]-[(3R,4S)-1-methyl-3-(trifluoromethyl)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]-[(3R,4S)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone
PubChem CID163200295
Molecular FormulaC21H28F3N7O
Molecular Weight451.50 g/mol
Exact Mass451.23
IUPAC Name[(6R)-6-methyl-2-[(1-methylpyrazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone
SMILESC[C@@H]1Cc2cnc(NCc3ccn(C)n3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1C(F)(F)F
InChIInChI=1S/C21H28F3N7O/c1-13-8-14-9-25-20(26-10-15-4-7-30(3)28-15)27-18(14)12-31(13)19(32)16-5-6-29(2)11-17(16)21(22,23)24/h4,7,9,13,16-17H,5-6,8,10-12H2,1-3H3,(H,25,26,27)/t13-,16+,17+/m1/s1
InChIKeyBYNLQCAMWHJCMB-COXVUDFISA-N
XLogP2.23
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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]-[(3R,4S)-1-methyl-3-(trifluoromethyl)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]-[(3R,4S)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone (CID 163200295) is [(6R)-6-methyl-2-[(1-methylpyrazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-3-(trifluoromethyl)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]-[(3R,4S)-1-methyl-3-(trifluoromethyl)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]-[(3R,4S)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone is C[C@@H]1Cc2cnc(NCc3ccn(C)n3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1C(F)(F)F.
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]-[(3R,4S)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone?
The InChIKey is BYNLQCAMWHJCMB-COXVUDFISA-N. The full InChI is InChI=1S/C21H28F3N7O/c1-13-8-14-9-25-20(26-10-15-4-7-30(3)28-15)27-18(14)12-31(13)19(32)16-5-6-29(2)11-17(16)21(22,23)24/h4,7,9,13,16-17H,5-6,8,10-12H2,1-3H3,(H,25,26,27)/t13-,16+,17+/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]-[(3R,4S)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone?
[(6R)-6-methyl-2-[(1-methylpyrazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone has a molecular weight of 451.50 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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]-[(3R,4S)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 163200295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).