[(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

C28H39N5O2 — CID 163200204

IUPAC[(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
SMILESC[C@@H]1Cc2cnc(N[C@H]3CCOC(C)(C)C3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1
InChIInChI=1S/C28H39N5O2/c1-19-14-21-16-29-27(30-22-11-13-35-28(2,3)15-22)31-25(21)18-33(19)26(34)23-10-12-32(4)17-24(23)20-8-6-5-7-9-20/h5-9,16,19,22-24H,10-15,17-18H2,1-4H3,(H,29,30,31)/t19-,22+,23+,24-/m1/s1
InChIKeyIFQKMQCWXZVRMZ-QLBRKBSLSA-N
MW477.65 g/mol
LogP3.85
Rot. Bonds4

About [(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

[(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 (PubChem CID 163200204) has the molecular formula C28H39N5O2 and a molecular weight of 477.65 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163200204
Molecular FormulaC28H39N5O2
Molecular Weight477.65 g/mol
Exact Mass477.31
IUPAC Name[(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
SMILESC[C@@H]1Cc2cnc(N[C@H]3CCOC(C)(C)C3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1
InChIInChI=1S/C28H39N5O2/c1-19-14-21-16-29-27(30-22-11-13-35-28(2,3)15-22)31-25(21)18-33(19)26(34)23-10-12-32(4)17-24(23)20-8-6-5-7-9-20/h5-9,16,19,22-24H,10-15,17-18H2,1-4H3,(H,29,30,31)/t19-,22+,23+,24-/m1/s1
InChIKeyIFQKMQCWXZVRMZ-QLBRKBSLSA-N
XLogP3.85
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@H]1Cc2cnc(N[C@H]3CCOC(C)(C)C3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is IFQKMQCWXZVRMZ-QLBRKBSLSA-N. The full InChI is InChI=1S/C28H39N5O2/c1-19-14-21-16-29-27(30-22-11-13-35-28(2,3)15-22)31-25(21)18-33(19)26(34)23-10-12-32(4)17-24(23)20-8-6-5-7-9-20/h5-9,16,19,22-24H,10-15,17-18H2,1-4H3,(H,29,30,31)/t19-,22+,23+,24-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 477.65 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163200204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).