[(6R)-2-(benzylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-3-phenyl-1-(trideuteriomethyl)piperidin-4-yl]methanone

C28H33N5O — CID 171400775

IUPAC[(6R)-2-(benzylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-3-phenyl-1-(trideuteriomethyl)piperidin-4-yl]methanone
SMILES[2H]C([2H])([2H])N1CC[C@H](C(=O)N2Cc3nc(NCc4ccccc4)ncc3C[C@H]2C)[C@@H](c2ccccc2)C1
InChIInChI=1S/C28H33N5O/c1-20-15-23-17-30-28(29-16-21-9-5-3-6-10-21)31-26(23)19-33(20)27(34)24-13-14-32(2)18-25(24)22-11-7-4-8-12-22/h3-12,17,20,24-25H,13-16,18-19H2,1-2H3,(H,29,30,31)/t20-,24+,25-/m1/s1/i2D3
InChIKeyOHPIHQNDZSUYLV-LXILNTMOSA-N
MW458.62 g/mol
LogP4.10
Rot. Bonds6

About [(6R)-2-(benzylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-3-phenyl-1-(trideuteriomethyl)piperidin-4-yl]methanone

[(6R)-2-(benzylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-3-phenyl-1-(trideuteriomethyl)piperidin-4-yl]methanone (PubChem CID 171400775) has the molecular formula C28H33N5O and a molecular weight of 458.62 g/mol. Its IUPAC name is [(6R)-2-(benzylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-3-phenyl-1-(trideuteriomethyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(6R)-2-(benzylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-3-phenyl-1-(trideuteriomethyl)piperidin-4-yl]methanone
PubChem CID171400775
Molecular FormulaC28H33N5O
Molecular Weight458.62 g/mol
Exact Mass458.29
IUPAC Name[(6R)-2-(benzylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-3-phenyl-1-(trideuteriomethyl)piperidin-4-yl]methanone
SMILES[2H]C([2H])([2H])N1CC[C@H](C(=O)N2Cc3nc(NCc4ccccc4)ncc3C[C@H]2C)[C@@H](c2ccccc2)C1
InChIInChI=1S/C28H33N5O/c1-20-15-23-17-30-28(29-16-21-9-5-3-6-10-21)31-26(23)19-33(20)27(34)24-13-14-32(2)18-25(24)22-11-7-4-8-12-22/h3-12,17,20,24-25H,13-16,18-19H2,1-2H3,(H,29,30,31)/t20-,24+,25-/m1/s1/i2D3
InChIKeyOHPIHQNDZSUYLV-LXILNTMOSA-N
XLogP4.10
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(6R)-2-(benzylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-3-phenyl-1-(trideuteriomethyl)piperidin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6R)-2-(benzylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-3-phenyl-1-(trideuteriomethyl)piperidin-4-yl]methanone?
The IUPAC name of [(6R)-2-(benzylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-3-phenyl-1-(trideuteriomethyl)piperidin-4-yl]methanone (CID 171400775) is [(6R)-2-(benzylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-3-phenyl-1-(trideuteriomethyl)piperidin-4-yl]methanone.
What is the SMILES notation for [(6R)-2-(benzylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-3-phenyl-1-(trideuteriomethyl)piperidin-4-yl]methanone?
The canonical SMILES for [(6R)-2-(benzylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-3-phenyl-1-(trideuteriomethyl)piperidin-4-yl]methanone is [2H]C([2H])([2H])N1CC[C@H](C(=O)N2Cc3nc(NCc4ccccc4)ncc3C[C@H]2C)[C@@H](c2ccccc2)C1.
What is the InChIKey of [(6R)-2-(benzylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-3-phenyl-1-(trideuteriomethyl)piperidin-4-yl]methanone?
The InChIKey is OHPIHQNDZSUYLV-LXILNTMOSA-N. The full InChI is InChI=1S/C28H33N5O/c1-20-15-23-17-30-28(29-16-21-9-5-3-6-10-21)31-26(23)19-33(20)27(34)24-13-14-32(2)18-25(24)22-11-7-4-8-12-22/h3-12,17,20,24-25H,13-16,18-19H2,1-2H3,(H,29,30,31)/t20-,24+,25-/m1/s1/i2D3.
What are the key properties of [(6R)-2-(benzylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-3-phenyl-1-(trideuteriomethyl)piperidin-4-yl]methanone?
[(6R)-2-(benzylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-3-phenyl-1-(trideuteriomethyl)piperidin-4-yl]methanone has a molecular weight of 458.62 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-2-(benzylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-3-phenyl-1-(trideuteriomethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 171400775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).