3-(3-chloro-4-fluorophenyl)-1-[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-piperidin-4-ylpropan-1-one

C26H33ClFN5O2 — CID 158053120

IUPAC3-(3-chloro-4-fluorophenyl)-1-[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-piperidin-4-ylpropan-1-one
SMILESO=C(CC(c1ccc(F)c(Cl)c1)C1CCNCC1)N1CCc2cnc(NC3CCOCC3)nc2C1
InChIInChI=1S/C26H33ClFN5O2/c27-22-13-18(1-2-23(22)28)21(17-3-8-29-9-4-17)14-25(34)33-10-5-19-15-30-26(32-24(19)16-33)31-20-6-11-35-12-7-20/h1-2,13,15,17,20-21,29H,3-12,14,16H2,(H,30,31,32)
InChIKeyFJSLPKJPPKCZDQ-UHFFFAOYSA-N
MW502.03 g/mol
LogP3.92
Rot. Bonds6

About 3-(3-chloro-4-fluorophenyl)-1-[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-piperidin-4-ylpropan-1-one

3-(3-chloro-4-fluorophenyl)-1-[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-piperidin-4-ylpropan-1-one (PubChem CID 158053120) has the molecular formula C26H33ClFN5O2 and a molecular weight of 502.03 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-piperidin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-piperidin-4-ylpropan-1-one
PubChem CID158053120
Molecular FormulaC26H33ClFN5O2
Molecular Weight502.03 g/mol
Exact Mass501.23
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-piperidin-4-ylpropan-1-one
SMILESO=C(CC(c1ccc(F)c(Cl)c1)C1CCNCC1)N1CCc2cnc(NC3CCOCC3)nc2C1
InChIInChI=1S/C26H33ClFN5O2/c27-22-13-18(1-2-23(22)28)21(17-3-8-29-9-4-17)14-25(34)33-10-5-19-15-30-26(32-24(19)16-33)31-20-6-11-35-12-7-20/h1-2,13,15,17,20-21,29H,3-12,14,16H2,(H,30,31,32)
InChIKeyFJSLPKJPPKCZDQ-UHFFFAOYSA-N
XLogP3.92
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.03
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(3-chloro-4-fluorophenyl)-1-[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-piperidin-4-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-piperidin-4-ylpropan-1-one?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-piperidin-4-ylpropan-1-one (CID 158053120) is 3-(3-chloro-4-fluorophenyl)-1-[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-piperidin-4-ylpropan-1-one.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-piperidin-4-ylpropan-1-one?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-piperidin-4-ylpropan-1-one is O=C(CC(c1ccc(F)c(Cl)c1)C1CCNCC1)N1CCc2cnc(NC3CCOCC3)nc2C1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-piperidin-4-ylpropan-1-one?
The InChIKey is FJSLPKJPPKCZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClFN5O2/c27-22-13-18(1-2-23(22)28)21(17-3-8-29-9-4-17)14-25(34)33-10-5-19-15-30-26(32-24(19)16-33)31-20-6-11-35-12-7-20/h1-2,13,15,17,20-21,29H,3-12,14,16H2,(H,30,31,32).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-piperidin-4-ylpropan-1-one?
3-(3-chloro-4-fluorophenyl)-1-[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-piperidin-4-ylpropan-1-one has a molecular weight of 502.03 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-piperidin-4-ylpropan-1-one is sourced from PubChem (CID 158053120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).