(2S)-1-[4-(2,4-difluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one

C29H32F2N4O2 — CID 93001990

IUPAC(2S)-1-[4-(2,4-difluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1CCc2nc(N3CCC(C)CC3)nc(Oc3ccc(F)cc3F)c2C1)c1ccccc1
InChIInChI=1S/C29H32F2N4O2/c1-3-22(20-7-5-4-6-8-20)28(36)35-16-13-25-23(18-35)27(37-26-10-9-21(30)17-24(26)31)33-29(32-25)34-14-11-19(2)12-15-34/h4-10,17,19,22H,3,11-16,18H2,1-2H3/t22-/m0/s1
InChIKeyOVQSUOGEHSCIBB-QFIPXVFZSA-N
MW506.60 g/mol
LogP5.86
Rot. Bonds6

About (2S)-1-[4-(2,4-difluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one

(2S)-1-[4-(2,4-difluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one (PubChem CID 93001990) has the molecular formula C29H32F2N4O2 and a molecular weight of 506.60 g/mol. Its IUPAC name is (2S)-1-[4-(2,4-difluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(2,4-difluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
PubChem CID93001990
Molecular FormulaC29H32F2N4O2
Molecular Weight506.60 g/mol
Exact Mass506.25
IUPAC Name(2S)-1-[4-(2,4-difluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1CCc2nc(N3CCC(C)CC3)nc(Oc3ccc(F)cc3F)c2C1)c1ccccc1
InChIInChI=1S/C29H32F2N4O2/c1-3-22(20-7-5-4-6-8-20)28(36)35-16-13-25-23(18-35)27(37-26-10-9-21(30)17-24(26)31)33-29(32-25)34-14-11-19(2)12-15-34/h4-10,17,19,22H,3,11-16,18H2,1-2H3/t22-/m0/s1
InChIKeyOVQSUOGEHSCIBB-QFIPXVFZSA-N
XLogP5.86
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[4-(2,4-difluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(2,4-difluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one?
The IUPAC name of (2S)-1-[4-(2,4-difluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one (CID 93001990) is (2S)-1-[4-(2,4-difluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2S)-1-[4-(2,4-difluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2S)-1-[4-(2,4-difluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one is CC[C@H](C(=O)N1CCc2nc(N3CCC(C)CC3)nc(Oc3ccc(F)cc3F)c2C1)c1ccccc1.
What is the InChIKey of (2S)-1-[4-(2,4-difluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one?
The InChIKey is OVQSUOGEHSCIBB-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H32F2N4O2/c1-3-22(20-7-5-4-6-8-20)28(36)35-16-13-25-23(18-35)27(37-26-10-9-21(30)17-24(26)31)33-29(32-25)34-14-11-19(2)12-15-34/h4-10,17,19,22H,3,11-16,18H2,1-2H3/t22-/m0/s1.
What are the key properties of (2S)-1-[4-(2,4-difluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one?
(2S)-1-[4-(2,4-difluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one has a molecular weight of 506.60 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(2,4-difluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 93001990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).