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

C21H30F3N5O2 — CID 163200292

IUPAC[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4R)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone
SMILESC[C@@H]1Cc2cnc(NC3CCOCC3)nc2CN1C(=O)[C@@H]1CCN(C)C[C@H]1C(F)(F)F
InChIInChI=1S/C21H30F3N5O2/c1-13-9-14-10-25-20(26-15-4-7-31-8-5-15)27-18(14)12-29(13)19(30)16-3-6-28(2)11-17(16)21(22,23)24/h10,13,15-17H,3-9,11-12H2,1-2H3,(H,25,26,27)/t13-,16-,17-/m1/s1
InChIKeyCMWXFIQGYCBAMP-KBRIMQKVSA-N
MW441.50 g/mol
LogP2.47
Rot. Bonds3

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

[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4R)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone (PubChem CID 163200292) has the molecular formula C21H30F3N5O2 and a molecular weight of 441.50 g/mol. Its IUPAC name is [(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4R)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4R)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone
PubChem CID163200292
Molecular FormulaC21H30F3N5O2
Molecular Weight441.50 g/mol
Exact Mass441.24
IUPAC Name[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4R)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone
SMILESC[C@@H]1Cc2cnc(NC3CCOCC3)nc2CN1C(=O)[C@@H]1CCN(C)C[C@H]1C(F)(F)F
InChIInChI=1S/C21H30F3N5O2/c1-13-9-14-10-25-20(26-15-4-7-31-8-5-15)27-18(14)12-29(13)19(30)16-3-6-28(2)11-17(16)21(22,23)24/h10,13,15-17H,3-9,11-12H2,1-2H3,(H,25,26,27)/t13-,16-,17-/m1/s1
InChIKeyCMWXFIQGYCBAMP-KBRIMQKVSA-N
XLogP2.47
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4R)-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-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4R)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone?
The IUPAC name of [(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4R)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone (CID 163200292) is [(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4R)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone.
What is the SMILES notation for [(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4R)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone?
The canonical SMILES for [(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4R)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone is C[C@@H]1Cc2cnc(NC3CCOCC3)nc2CN1C(=O)[C@@H]1CCN(C)C[C@H]1C(F)(F)F.
What is the InChIKey of [(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4R)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone?
The InChIKey is CMWXFIQGYCBAMP-KBRIMQKVSA-N. The full InChI is InChI=1S/C21H30F3N5O2/c1-13-9-14-10-25-20(26-15-4-7-31-8-5-15)27-18(14)12-29(13)19(30)16-3-6-28(2)11-17(16)21(22,23)24/h10,13,15-17H,3-9,11-12H2,1-2H3,(H,25,26,27)/t13-,16-,17-/m1/s1.
What are the key properties of [(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4R)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone?
[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4R)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone has a molecular weight of 441.50 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4R)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 163200292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).