[(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

C27H35N7O — CID 163200232

IUPAC[(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
SMILESC[C@H](Nc1ncc2c(n1)CN(C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1)[C@H](C)C2)c1ccn(C)n1
InChIInChI=1S/C27H35N7O/c1-18-14-21-15-28-27(29-19(2)24-11-13-33(4)31-24)30-25(21)17-34(18)26(35)22-10-12-32(3)16-23(22)20-8-6-5-7-9-20/h5-9,11,13,15,18-19,22-23H,10,12,14,16-17H2,1-4H3,(H,28,29,30)/t18-,19+,22+,23-/m1/s1
InChIKeyXZOCZBGQAZLANR-CQIJRDABSA-N
MW473.63 g/mol
LogP3.39
Rot. Bonds5

About [(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

[(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 (PubChem CID 163200232) has the molecular formula C27H35N7O and a molecular weight of 473.63 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163200232
Molecular FormulaC27H35N7O
Molecular Weight473.63 g/mol
Exact Mass473.29
IUPAC Name[(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
SMILESC[C@H](Nc1ncc2c(n1)CN(C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1)[C@H](C)C2)c1ccn(C)n1
InChIInChI=1S/C27H35N7O/c1-18-14-21-15-28-27(29-19(2)24-11-13-33(4)31-24)30-25(21)17-34(18)26(35)22-10-12-32(3)16-23(22)20-8-6-5-7-9-20/h5-9,11,13,15,18-19,22-23H,10,12,14,16-17H2,1-4H3,(H,28,29,30)/t18-,19+,22+,23-/m1/s1
InChIKeyXZOCZBGQAZLANR-CQIJRDABSA-N
XLogP3.39
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.63
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@H](Nc1ncc2c(n1)CN(C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1)[C@H](C)C2)c1ccn(C)n1.
What is the InChIKey of [(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?
The InChIKey is XZOCZBGQAZLANR-CQIJRDABSA-N. The full InChI is InChI=1S/C27H35N7O/c1-18-14-21-15-28-27(29-19(2)24-11-13-33(4)31-24)30-25(21)17-34(18)26(35)22-10-12-32(3)16-23(22)20-8-6-5-7-9-20/h5-9,11,13,15,18-19,22-23H,10,12,14,16-17H2,1-4H3,(H,28,29,30)/t18-,19+,22+,23-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 473.63 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163200232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).