(3,4-dichlorophenyl)-[4-(2,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone

C25H23Cl2F2N5O2 — CID 46073198

IUPAC(3,4-dichlorophenyl)-[4-(2,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESCN1CCN(c2nc3c(c(Oc4ccc(F)cc4F)n2)CN(C(=O)c2ccc(Cl)c(Cl)c2)CC3)CC1
InChIInChI=1S/C25H23Cl2F2N5O2/c1-32-8-10-33(11-9-32)25-30-21-6-7-34(24(35)15-2-4-18(26)19(27)12-15)14-17(21)23(31-25)36-22-5-3-16(28)13-20(22)29/h2-5,12-13H,6-11,14H2,1H3
InChIKeyHCBBWRYNPVJROZ-UHFFFAOYSA-N
MW534.39 g/mol
LogP4.80
Rot. Bonds4

About (3,4-dichlorophenyl)-[4-(2,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone

(3,4-dichlorophenyl)-[4-(2,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (PubChem CID 46073198) has the molecular formula C25H23Cl2F2N5O2 and a molecular weight of 534.39 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[4-(2,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[4-(2,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
PubChem CID46073198
Molecular FormulaC25H23Cl2F2N5O2
Molecular Weight534.39 g/mol
Exact Mass533.12
IUPAC Name(3,4-dichlorophenyl)-[4-(2,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESCN1CCN(c2nc3c(c(Oc4ccc(F)cc4F)n2)CN(C(=O)c2ccc(Cl)c(Cl)c2)CC3)CC1
InChIInChI=1S/C25H23Cl2F2N5O2/c1-32-8-10-33(11-9-32)25-30-21-6-7-34(24(35)15-2-4-18(26)19(27)12-15)14-17(21)23(31-25)36-22-5-3-16(28)13-20(22)29/h2-5,12-13H,6-11,14H2,1H3
InChIKeyHCBBWRYNPVJROZ-UHFFFAOYSA-N
XLogP4.80
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.39
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3,4-dichlorophenyl)-[4-(2,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone with MolForge

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Related Compounds

(2,4-difluorophenyl)-[4-(2-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46073764
[4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone
CID 46073394
(3,4-dichlorophenyl)-[4-(4-methylpiperazin-1-yl)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42855702
(3,4-dichlorophenyl)-[4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42871182
6-(4-chlorophenyl)sulfonyl-4-(2,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 42870973
(2,6-difluorophenyl)-[4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46073806
[4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46073393
(2,6-difluorophenyl)-[4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46073649
(4-chlorophenyl)-[4-(4-fluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46050291
[4-(4-fluoro-3-methylphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-phenylmethanone
CID 46073538
(3,5-dimethoxyphenyl)-[4-(4-fluoro-3-methylphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42871309
(2,4-difluorophenyl)-[4-(dimethylamino)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46050656

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[4-(2,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[4-(2,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (CID 46073198) is (3,4-dichlorophenyl)-[4-(2,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[4-(2,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[4-(2,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is CN1CCN(c2nc3c(c(Oc4ccc(F)cc4F)n2)CN(C(=O)c2ccc(Cl)c(Cl)c2)CC3)CC1.
What is the InChIKey of (3,4-dichlorophenyl)-[4-(2,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The InChIKey is HCBBWRYNPVJROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2F2N5O2/c1-32-8-10-33(11-9-32)25-30-21-6-7-34(24(35)15-2-4-18(26)19(27)12-15)14-17(21)23(31-25)36-22-5-3-16(28)13-20(22)29/h2-5,12-13H,6-11,14H2,1H3.
What are the key properties of (3,4-dichlorophenyl)-[4-(2,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
(3,4-dichlorophenyl)-[4-(2,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone has a molecular weight of 534.39 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[4-(2,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 46073198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).