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

C21H31F3N6O — CID 163200296

IUPAC[(6R)-6-methyl-2-[[(3S)-piperidin-3-yl]amino]-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(N[C@H]3CCCNC3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1C(F)(F)F
InChIInChI=1S/C21H31F3N6O/c1-13-8-14-9-26-20(27-15-4-3-6-25-10-15)28-18(14)12-30(13)19(31)16-5-7-29(2)11-17(16)21(22,23)24/h9,13,15-17,25H,3-8,10-12H2,1-2H3,(H,26,27,28)/t13-,15+,16+,17+/m1/s1
InChIKeyLPIWCQXQOBRCFD-IWCQGFGOSA-N
MW440.51 g/mol
LogP2.04
Rot. Bonds3

About [(6R)-6-methyl-2-[[(3S)-piperidin-3-yl]amino]-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-[[(3S)-piperidin-3-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone (PubChem CID 163200296) has the molecular formula C21H31F3N6O and a molecular weight of 440.51 g/mol. Its IUPAC name is [(6R)-6-methyl-2-[[(3S)-piperidin-3-yl]amino]-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-[[(3S)-piperidin-3-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone
PubChem CID163200296
Molecular FormulaC21H31F3N6O
Molecular Weight440.51 g/mol
Exact Mass440.25
IUPAC Name[(6R)-6-methyl-2-[[(3S)-piperidin-3-yl]amino]-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(N[C@H]3CCCNC3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1C(F)(F)F
InChIInChI=1S/C21H31F3N6O/c1-13-8-14-9-26-20(27-15-4-3-6-25-10-15)28-18(14)12-30(13)19(31)16-5-7-29(2)11-17(16)21(22,23)24/h9,13,15-17,25H,3-8,10-12H2,1-2H3,(H,26,27,28)/t13-,15+,16+,17+/m1/s1
InChIKeyLPIWCQXQOBRCFD-IWCQGFGOSA-N
XLogP2.04
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(6R)-6-methyl-2-[[(3S)-piperidin-3-yl]amino]-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-[[(3S)-piperidin-3-yl]amino]-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-[[(3S)-piperidin-3-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone (CID 163200296) is [(6R)-6-methyl-2-[[(3S)-piperidin-3-yl]amino]-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-[[(3S)-piperidin-3-yl]amino]-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-[[(3S)-piperidin-3-yl]amino]-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(N[C@H]3CCCNC3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1C(F)(F)F.
What is the InChIKey of [(6R)-6-methyl-2-[[(3S)-piperidin-3-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone?
The InChIKey is LPIWCQXQOBRCFD-IWCQGFGOSA-N. The full InChI is InChI=1S/C21H31F3N6O/c1-13-8-14-9-26-20(27-15-4-3-6-25-10-15)28-18(14)12-30(13)19(31)16-5-7-29(2)11-17(16)21(22,23)24/h9,13,15-17,25H,3-8,10-12H2,1-2H3,(H,26,27,28)/t13-,15+,16+,17+/m1/s1.
What are the key properties of [(6R)-6-methyl-2-[[(3S)-piperidin-3-yl]amino]-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-[[(3S)-piperidin-3-yl]amino]-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 440.51 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-6-methyl-2-[[(3S)-piperidin-3-yl]amino]-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 163200296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).