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

C28H34N6O — CID 163200212

IUPAC[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]-[(6R)-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESC[C@H](Nc1ncc2c(n1)CN(C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1)[C@H](C)C2)c1ccccn1
InChIInChI=1S/C28H34N6O/c1-19-15-22-16-30-28(31-20(2)25-11-7-8-13-29-25)32-26(22)18-34(19)27(35)23-12-14-33(3)17-24(23)21-9-5-4-6-10-21/h4-11,13,16,19-20,23-24H,12,14-15,17-18H2,1-3H3,(H,30,31,32)/t19-,20+,23+,24-/m1/s1
InChIKeyYEPYIWLATCUFMJ-CDPNLFKUSA-N
MW470.62 g/mol
LogP4.05
Rot. Bonds5

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

[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]-[(6R)-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (PubChem CID 163200212) has the molecular formula C28H34N6O and a molecular weight of 470.62 g/mol. Its IUPAC name is [(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]-[(6R)-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]-[(6R)-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
PubChem CID163200212
Molecular FormulaC28H34N6O
Molecular Weight470.62 g/mol
Exact Mass470.28
IUPAC Name[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]-[(6R)-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESC[C@H](Nc1ncc2c(n1)CN(C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1)[C@H](C)C2)c1ccccn1
InChIInChI=1S/C28H34N6O/c1-19-15-22-16-30-28(31-20(2)25-11-7-8-13-29-25)32-26(22)18-34(19)27(35)23-12-14-33(3)17-24(23)21-9-5-4-6-10-21/h4-11,13,16,19-20,23-24H,12,14-15,17-18H2,1-3H3,(H,30,31,32)/t19-,20+,23+,24-/m1/s1
InChIKeyYEPYIWLATCUFMJ-CDPNLFKUSA-N
XLogP4.05
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]-[(6R)-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The IUPAC name of [(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]-[(6R)-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (CID 163200212) is [(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]-[(6R)-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone.
What is the SMILES notation for [(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]-[(6R)-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The canonical SMILES for [(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]-[(6R)-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is C[C@H](Nc1ncc2c(n1)CN(C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1)[C@H](C)C2)c1ccccn1.
What is the InChIKey of [(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]-[(6R)-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The InChIKey is YEPYIWLATCUFMJ-CDPNLFKUSA-N. The full InChI is InChI=1S/C28H34N6O/c1-19-15-22-16-30-28(31-20(2)25-11-7-8-13-29-25)32-26(22)18-34(19)27(35)23-12-14-33(3)17-24(23)21-9-5-4-6-10-21/h4-11,13,16,19-20,23-24H,12,14-15,17-18H2,1-3H3,(H,30,31,32)/t19-,20+,23+,24-/m1/s1.
What are the key properties of [(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]-[(6R)-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]-[(6R)-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone has a molecular weight of 470.62 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]-[(6R)-6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 163200212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).