1,3-benzodioxol-5-yl-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]-3-(trifluoromethyl)piperidin-1-yl]methanone

C26H27F3N6O3 — CID 162748697

IUPAC1,3-benzodioxol-5-yl-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]-3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc6c(c5)OCO6)CC4C(F)(F)F)ncnc3c2)CC1
InChIInChI=1S/C26H27F3N6O3/c1-33-6-8-34(9-7-33)17-11-20-24(30-12-17)23(32-14-31-20)18-4-5-35(13-19(18)26(27,28)29)25(36)16-2-3-21-22(10-16)38-15-37-21/h2-3,10-12,14,18-19H,4-9,13,15H2,1H3
InChIKeyRISWOFHLTMGOSG-UHFFFAOYSA-N
MW528.54 g/mol
LogP3.31
Rot. Bonds3

About 1,3-benzodioxol-5-yl-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]-3-(trifluoromethyl)piperidin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]-3-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 162748697) has the molecular formula C26H27F3N6O3 and a molecular weight of 528.54 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]-3-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]-3-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID162748697
Molecular FormulaC26H27F3N6O3
Molecular Weight528.54 g/mol
Exact Mass528.21
IUPAC Name1,3-benzodioxol-5-yl-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]-3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc6c(c5)OCO6)CC4C(F)(F)F)ncnc3c2)CC1
InChIInChI=1S/C26H27F3N6O3/c1-33-6-8-34(9-7-33)17-11-20-24(30-12-17)23(32-14-31-20)18-4-5-35(13-19(18)26(27,28)29)25(36)16-2-3-21-22(10-16)38-15-37-21/h2-3,10-12,14,18-19H,4-9,13,15H2,1H3
InChIKeyRISWOFHLTMGOSG-UHFFFAOYSA-N
XLogP3.31
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,3-benzodioxol-5-yl-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]-3-(trifluoromethyl)piperidin-1-yl]methanone with MolForge

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Related Compounds

Aminopyrimidine amide, 20
CID 16118324
Aminopyrimidine amide, 33
CID 24823898
N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(2,6-dimethoxypyridin-3-yl)-5-(1,2,3,4-tetrahydroisoquinolin-2-ylcarbonyl)pyrimidin-2-amine
CID 25218730
Bay-885
CID 134128280
21-(2-Imidazol-1-ylethyl)-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
CID 25023633
4-[1-(1,3-Benzodioxol-5-ylcarbonyl)piperidin-4-yl]-6-benzylpyrimidin-2-amine
CID 44588032
4-[1-(1,3-Benzodioxol-5-ylcarbonyl)piperidin-4-yl]-6-(4-methoxybenzyl)pyrimidine
CID 44588468
N-(3-imidazo[1,2-a]pyrimidin-2-ylphenyl)-1,3-benzodioxole-5-carboxamide
CID 3240486
Piperazine, 1-[2-amino-6-(3,4-dimethoxyphenyl)-4-pteridinyl]-4-benzoyl-
CID 11374836
1-[4-[2-Amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 11488905
[4-[7-(4-Methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139466511
[4-(7-Methoxypyrido[3,2-d]pyrimidin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139466681

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]-3-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]-3-(trifluoromethyl)piperidin-1-yl]methanone (CID 162748697) is 1,3-benzodioxol-5-yl-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]-3-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]-3-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]-3-(trifluoromethyl)piperidin-1-yl]methanone is CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc6c(c5)OCO6)CC4C(F)(F)F)ncnc3c2)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]-3-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is RISWOFHLTMGOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O3/c1-33-6-8-34(9-7-33)17-11-20-24(30-12-17)23(32-14-31-20)18-4-5-35(13-19(18)26(27,28)29)25(36)16-2-3-21-22(10-16)38-15-37-21/h2-3,10-12,14,18-19H,4-9,13,15H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]-3-(trifluoromethyl)piperidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]-3-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 528.54 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]-3-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 162748697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).