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

C21H33N5O2 — CID 163200297

IUPAC[(3S,4R)-1,3-dimethylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESC[C@@H]1CN(C)CC[C@H]1C(=O)N1Cc2nc(NC3CCOCC3)ncc2C[C@H]1C
InChIInChI=1S/C21H33N5O2/c1-14-12-25(3)7-4-18(14)20(27)26-13-19-16(10-15(26)2)11-22-21(24-19)23-17-5-8-28-9-6-17/h11,14-15,17-18H,4-10,12-13H2,1-3H3,(H,22,23,24)/t14-,15-,18-/m1/s1
InChIKeyGOFUIUCOUBGEQK-IIDMSEBBSA-N
MW387.53 g/mol
LogP1.93
Rot. Bonds3

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

[(3S,4R)-1,3-dimethylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (PubChem CID 163200297) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is [(3S,4R)-1,3-dimethylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-1,3-dimethylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
PubChem CID163200297
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name[(3S,4R)-1,3-dimethylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESC[C@@H]1CN(C)CC[C@H]1C(=O)N1Cc2nc(NC3CCOCC3)ncc2C[C@H]1C
InChIInChI=1S/C21H33N5O2/c1-14-12-25(3)7-4-18(14)20(27)26-13-19-16(10-15(26)2)11-22-21(24-19)23-17-5-8-28-9-6-17/h11,14-15,17-18H,4-10,12-13H2,1-3H3,(H,22,23,24)/t14-,15-,18-/m1/s1
InChIKeyGOFUIUCOUBGEQK-IIDMSEBBSA-N
XLogP1.93
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(3S,4S)-3-(4-fluorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 163200269
[(3R,4R)-3-(4-fluorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 163200279
[(3S,4S)-3-(3-fluorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 163200287
[(3S,4S)-3-(3-fluorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 163200315
[(3R,4R)-3-(3-fluorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 163200316
[(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
[(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
[(6R)-6-methyl-2-(oxan-4-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone
CID 163200202
[(6R)-2-[[(4S)-2,2-dimethyloxan-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 163200204
[(6R)-2-[[(4R)-2,2-dimethyloxan-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 163200205
[(6R)-6-methyl-2-(oxolan-3-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone
CID 163200218
[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone
CID 163200226

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1,3-dimethylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The IUPAC name of [(3S,4R)-1,3-dimethylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (CID 163200297) is [(3S,4R)-1,3-dimethylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone.
What is the SMILES notation for [(3S,4R)-1,3-dimethylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The canonical SMILES for [(3S,4R)-1,3-dimethylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is C[C@@H]1CN(C)CC[C@H]1C(=O)N1Cc2nc(NC3CCOCC3)ncc2C[C@H]1C.
What is the InChIKey of [(3S,4R)-1,3-dimethylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The InChIKey is GOFUIUCOUBGEQK-IIDMSEBBSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-14-12-25(3)7-4-18(14)20(27)26-13-19-16(10-15(26)2)11-22-21(24-19)23-17-5-8-28-9-6-17/h11,14-15,17-18H,4-10,12-13H2,1-3H3,(H,22,23,24)/t14-,15-,18-/m1/s1.
What are the key properties of [(3S,4R)-1,3-dimethylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
[(3S,4R)-1,3-dimethylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone has a molecular weight of 387.53 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1,3-dimethylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 163200297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).