[(3S,4S)-3-(3-chlorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone

C28H38ClN5O2 — CID 163200312

IUPAC[(3S,4S)-3-(3-chlorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESCC(C)N1CC[C@H](C(=O)N2Cc3nc(NC4CCOCC4)ncc3C[C@H]2C)[C@@H](c2cccc(Cl)c2)C1
InChIInChI=1S/C28H38ClN5O2/c1-18(2)33-10-7-24(25(16-33)20-5-4-6-22(29)14-20)27(35)34-17-26-21(13-19(34)3)15-30-28(32-26)31-23-8-11-36-12-9-23/h4-6,14-15,18-19,23-25H,7-13,16-17H2,1-3H3,(H,30,31,32)/t19-,24+,25-/m1/s1
InChIKeyWIMPXFDZJSGJLR-BTZRARBUSA-N
MW512.10 g/mol
LogP4.51
Rot. Bonds5

About [(3S,4S)-3-(3-chlorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone

[(3S,4S)-3-(3-chlorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (PubChem CID 163200312) has the molecular formula C28H38ClN5O2 and a molecular weight of 512.10 g/mol. Its IUPAC name is [(3S,4S)-3-(3-chlorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(3-chlorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
PubChem CID163200312
Molecular FormulaC28H38ClN5O2
Molecular Weight512.10 g/mol
Exact Mass511.27
IUPAC Name[(3S,4S)-3-(3-chlorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESCC(C)N1CC[C@H](C(=O)N2Cc3nc(NC4CCOCC4)ncc3C[C@H]2C)[C@@H](c2cccc(Cl)c2)C1
InChIInChI=1S/C28H38ClN5O2/c1-18(2)33-10-7-24(25(16-33)20-5-4-6-22(29)14-20)27(35)34-17-26-21(13-19(34)3)15-30-28(32-26)31-23-8-11-36-12-9-23/h4-6,14-15,18-19,23-25H,7-13,16-17H2,1-3H3,(H,30,31,32)/t19-,24+,25-/m1/s1
InChIKeyWIMPXFDZJSGJLR-BTZRARBUSA-N
XLogP4.51
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.10
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S,4S)-3-(3-chlorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(3-chlorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The IUPAC name of [(3S,4S)-3-(3-chlorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (CID 163200312) is [(3S,4S)-3-(3-chlorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone.
What is the SMILES notation for [(3S,4S)-3-(3-chlorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The canonical SMILES for [(3S,4S)-3-(3-chlorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is CC(C)N1CC[C@H](C(=O)N2Cc3nc(NC4CCOCC4)ncc3C[C@H]2C)[C@@H](c2cccc(Cl)c2)C1.
What is the InChIKey of [(3S,4S)-3-(3-chlorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The InChIKey is WIMPXFDZJSGJLR-BTZRARBUSA-N. The full InChI is InChI=1S/C28H38ClN5O2/c1-18(2)33-10-7-24(25(16-33)20-5-4-6-22(29)14-20)27(35)34-17-26-21(13-19(34)3)15-30-28(32-26)31-23-8-11-36-12-9-23/h4-6,14-15,18-19,23-25H,7-13,16-17H2,1-3H3,(H,30,31,32)/t19-,24+,25-/m1/s1.
What are the key properties of [(3S,4S)-3-(3-chlorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
[(3S,4S)-3-(3-chlorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone has a molecular weight of 512.10 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(3-chlorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 163200312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).