1,3-benzodioxol-5-yl-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone

C29H26N4O4 — CID 26352467

IUPAC1,3-benzodioxol-5-yl-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCOc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C29H26N4O4/c1-35-23-4-2-3-21(15-23)24-17-31-28(20-7-11-30-12-8-20)32-27(24)19-9-13-33(14-10-19)29(34)22-5-6-25-26(16-22)37-18-36-25/h2-8,11-12,15-17,19H,9-10,13-14,18H2,1H3
InChIKeyIGKLLLPTPBVLSD-UHFFFAOYSA-N
MW494.55 g/mol
LogP4.96
Rot. Bonds5

About 1,3-benzodioxol-5-yl-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone (PubChem CID 26352467) has the molecular formula C29H26N4O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone
PubChem CID26352467
Molecular FormulaC29H26N4O4
Molecular Weight494.55 g/mol
Exact Mass494.20
IUPAC Name1,3-benzodioxol-5-yl-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCOc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C29H26N4O4/c1-35-23-4-2-3-21(15-23)24-17-31-28(20-7-11-30-12-8-20)32-27(24)19-9-13-33(14-10-19)29(34)22-5-6-25-26(16-22)37-18-36-25/h2-8,11-12,15-17,19H,9-10,13-14,18H2,1H3
InChIKeyIGKLLLPTPBVLSD-UHFFFAOYSA-N
XLogP4.96
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-(1,3-Benzodioxol-5-yl)-5-(2-pyridinyl)-1H-imidazol-2-yl)benzamide
CID 4521392
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
2'-[2-(1,3-Benzodioxol-5-Yl)pyrimidin-4-Yl]-5',6'-Dihydrospiro[piperidine-4,7'-Pyrrolo[3,2-C]pyridin]-4'(1'h)-One
CID 53326866
JAK inhibitor 17b
CID 137321156
3-Benzo[1,3]dioxol-5-yl-2-(5-pyridin-3-yl-pyrimidin-2-yl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11328682
[4-[2-Amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]-1-piperidyl]-(1,3-benzodioxol-5-yl)methanone
CID 10173681
4-[1-(1,3-Benzodioxol-5-ylcarbonyl)piperidin-4-yl]-6-(4-bromobenzyl)pyrimidin-2-amine
CID 21851531
2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-4-(2,6-dimethoxypyridin-3-yl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
CID 25218729
2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N-[1-(4-chlorophenyl)propan-2-yl]-4-(2,6-dimethoxypyridin-3-yl)pyrimidine-5-carboxamide
CID 25218731
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-(2,5-dimethoxybenzyl)pyrimidin-2-amine
CID 25147689
4-{1-[(3,4-Dimethoxyphenyl)carbonyl]piperidin-4-yl}-6-(4-methoxybenzyl)pyrimidin-2-amine
CID 44275609

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone (CID 26352467) is 1,3-benzodioxol-5-yl-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone is COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone?
The InChIKey is IGKLLLPTPBVLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4/c1-35-23-4-2-3-21(15-23)24-17-31-28(20-7-11-30-12-8-20)32-27(24)19-9-13-33(14-10-19)29(34)22-5-6-25-26(16-22)37-18-36-25/h2-8,11-12,15-17,19H,9-10,13-14,18H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone has a molecular weight of 494.55 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 26352467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).