[(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

C27H37N5O2 — CID 163200202

IUPAC[(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
SMILESC[C@@H]1Cc2cnc(NCC3CCOCC3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1
InChIInChI=1S/C27H37N5O2/c1-19-14-22-16-29-27(28-15-20-9-12-34-13-10-20)30-25(22)18-32(19)26(33)23-8-11-31(2)17-24(23)21-6-4-3-5-7-21/h3-7,16,19-20,23-24H,8-15,17-18H2,1-2H3,(H,28,29,30)/t19-,23+,24-/m1/s1
InChIKeyFXIANAXAVWGMBL-VEXUSMLFSA-N
MW463.63 g/mol
LogP3.32
Rot. Bonds5

About [(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

[(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 (PubChem CID 163200202) has the molecular formula C27H37N5O2 and a molecular weight of 463.63 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163200202
Molecular FormulaC27H37N5O2
Molecular Weight463.63 g/mol
Exact Mass463.29
IUPAC Name[(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
SMILESC[C@@H]1Cc2cnc(NCC3CCOCC3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1
InChIInChI=1S/C27H37N5O2/c1-19-14-22-16-29-27(28-15-20-9-12-34-13-10-20)30-25(22)18-32(19)26(33)23-8-11-31(2)17-24(23)21-6-4-3-5-7-21/h3-7,16,19-20,23-24H,8-15,17-18H2,1-2H3,(H,28,29,30)/t19-,23+,24-/m1/s1
InChIKeyFXIANAXAVWGMBL-VEXUSMLFSA-N
XLogP3.32
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@H]1Cc2cnc(NCC3CCOCC3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is FXIANAXAVWGMBL-VEXUSMLFSA-N. The full InChI is InChI=1S/C27H37N5O2/c1-19-14-22-16-29-27(28-15-20-9-12-34-13-10-20)30-25(22)18-32(19)26(33)23-8-11-31(2)17-24(23)21-6-4-3-5-7-21/h3-7,16,19-20,23-24H,8-15,17-18H2,1-2H3,(H,28,29,30)/t19-,23+,24-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 463.63 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163200202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).