[(3S,4S)-3-(4-chloro-3-fluorophenyl)-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

C28H37ClFN5O2 — CID 163200314

IUPAC[(3S,4S)-3-(4-chloro-3-fluorophenyl)-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](c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C28H37ClFN5O2/c1-17(2)34-9-6-22(23(15-34)19-4-5-24(29)25(30)13-19)27(36)35-16-26-20(12-18(35)3)14-31-28(33-26)32-21-7-10-37-11-8-21/h4-5,13-14,17-18,21-23H,6-12,15-16H2,1-3H3,(H,31,32,33)/t18-,22+,23-/m1/s1
InChIKeyKLPTVWQIHFFMLW-YFXJRYMSSA-N
MW530.09 g/mol
LogP4.65
Rot. Bonds5

About [(3S,4S)-3-(4-chloro-3-fluorophenyl)-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-(4-chloro-3-fluorophenyl)-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 163200314) has the molecular formula C28H37ClFN5O2 and a molecular weight of 530.09 g/mol. Its IUPAC name is [(3S,4S)-3-(4-chloro-3-fluorophenyl)-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-(4-chloro-3-fluorophenyl)-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 CID163200314
Molecular FormulaC28H37ClFN5O2
Molecular Weight530.09 g/mol
Exact Mass529.26
IUPAC Name[(3S,4S)-3-(4-chloro-3-fluorophenyl)-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](c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C28H37ClFN5O2/c1-17(2)34-9-6-22(23(15-34)19-4-5-24(29)25(30)13-19)27(36)35-16-26-20(12-18(35)3)14-31-28(33-26)32-21-7-10-37-11-8-21/h4-5,13-14,17-18,21-23H,6-12,15-16H2,1-3H3,(H,31,32,33)/t18-,22+,23-/m1/s1
InChIKeyKLPTVWQIHFFMLW-YFXJRYMSSA-N
XLogP4.65
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.09
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S,4S)-3-(4-chloro-3-fluorophenyl)-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-(4-chloro-3-fluorophenyl)-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-(4-chloro-3-fluorophenyl)-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 163200314) is [(3S,4S)-3-(4-chloro-3-fluorophenyl)-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-(4-chloro-3-fluorophenyl)-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-(4-chloro-3-fluorophenyl)-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](c2ccc(Cl)c(F)c2)C1.
What is the InChIKey of [(3S,4S)-3-(4-chloro-3-fluorophenyl)-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 KLPTVWQIHFFMLW-YFXJRYMSSA-N. The full InChI is InChI=1S/C28H37ClFN5O2/c1-17(2)34-9-6-22(23(15-34)19-4-5-24(29)25(30)13-19)27(36)35-16-26-20(12-18(35)3)14-31-28(33-26)32-21-7-10-37-11-8-21/h4-5,13-14,17-18,21-23H,6-12,15-16H2,1-3H3,(H,31,32,33)/t18-,22+,23-/m1/s1.
What are the key properties of [(3S,4S)-3-(4-chloro-3-fluorophenyl)-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-(4-chloro-3-fluorophenyl)-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 530.09 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(4-chloro-3-fluorophenyl)-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 163200314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).