2-[3-[1-[[2-methyl-6-(1-prop-2-enylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]-1-(4-pyridin-2-ylpiperidin-1-yl)ethanone

C36H38N6O2 — CID 156789446

IUPAC2-[3-[1-[[2-methyl-6-(1-prop-2-enylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]-1-(4-pyridin-2-ylpiperidin-1-yl)ethanone
SMILESC=CCn1ccc2ccc(-c3cc(NC(C)c4cccc(OCC(=O)N5CCC(c6ccccn6)CC5)c4)nc(C)n3)cc21
InChIInChI=1S/C36H38N6O2/c1-4-17-41-18-15-28-11-12-30(22-34(28)41)33-23-35(40-26(3)39-33)38-25(2)29-8-7-9-31(21-29)44-24-36(43)42-19-13-27(14-20-42)32-10-5-6-16-37-32/h4-12,15-16,18,21-23,25,27H,1,13-14,17,19-20,24H2,2-3H3,(H,38,39,40)
InChIKeyKWOVECDXEXBHBN-UHFFFAOYSA-N
MW586.74 g/mol
LogP6.95
Rot. Bonds10

About 2-[3-[1-[[2-methyl-6-(1-prop-2-enylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]-1-(4-pyridin-2-ylpiperidin-1-yl)ethanone

2-[3-[1-[[2-methyl-6-(1-prop-2-enylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]-1-(4-pyridin-2-ylpiperidin-1-yl)ethanone (PubChem CID 156789446) has the molecular formula C36H38N6O2 and a molecular weight of 586.74 g/mol. Its IUPAC name is 2-[3-[1-[[2-methyl-6-(1-prop-2-enylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]-1-(4-pyridin-2-ylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-[1-[[2-methyl-6-(1-prop-2-enylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]-1-(4-pyridin-2-ylpiperidin-1-yl)ethanone
PubChem CID156789446
Molecular FormulaC36H38N6O2
Molecular Weight586.74 g/mol
Exact Mass586.31
IUPAC Name2-[3-[1-[[2-methyl-6-(1-prop-2-enylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]-1-(4-pyridin-2-ylpiperidin-1-yl)ethanone
SMILESC=CCn1ccc2ccc(-c3cc(NC(C)c4cccc(OCC(=O)N5CCC(c6ccccn6)CC5)c4)nc(C)n3)cc21
InChIInChI=1S/C36H38N6O2/c1-4-17-41-18-15-28-11-12-30(22-34(28)41)33-23-35(40-26(3)39-33)38-25(2)29-8-7-9-31(21-29)44-24-36(43)42-19-13-27(14-20-42)32-10-5-6-16-37-32/h4-12,15-16,18,21-23,25,27H,1,13-14,17,19-20,24H2,2-3H3,(H,38,39,40)
InChIKeyKWOVECDXEXBHBN-UHFFFAOYSA-N
XLogP6.95
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.74
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[3-[1-[[2-methyl-6-(1-prop-2-enylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]-1-(4-pyridin-2-ylpiperidin-1-yl)ethanone with MolForge

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Related Compounds

2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetic acid
CID 123766081
2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-cyclopropylacetamide
CID 70978154
2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-(2-methylaziridin-1-yl)ethanone
CID 89155993
2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-methylacetamide
CID 70978788
1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
CID 108736942
2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylacetamide
CID 70977962
1-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-fluoropropan-2-ol
CID 146486578
N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 123252300
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
CID 66262261
6-(3-methoxy-4-methylphenyl)-2-methyl-N-[1-[3-[(1-methylpyrazol-3-yl)methoxy]phenyl]ethyl]pyrimidin-4-amine
CID 70977939
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-(3-phenylphenyl)ethyl]pyrimidin-4-amine
CID 127035732
N-pentyl-1-[2-(3-propan-2-ylphenoxy)acetyl]piperidine-4-carboxamide
CID 55718257

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[[2-methyl-6-(1-prop-2-enylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]-1-(4-pyridin-2-ylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[3-[1-[[2-methyl-6-(1-prop-2-enylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]-1-(4-pyridin-2-ylpiperidin-1-yl)ethanone (CID 156789446) is 2-[3-[1-[[2-methyl-6-(1-prop-2-enylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]-1-(4-pyridin-2-ylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[3-[1-[[2-methyl-6-(1-prop-2-enylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]-1-(4-pyridin-2-ylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[3-[1-[[2-methyl-6-(1-prop-2-enylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]-1-(4-pyridin-2-ylpiperidin-1-yl)ethanone is C=CCn1ccc2ccc(-c3cc(NC(C)c4cccc(OCC(=O)N5CCC(c6ccccn6)CC5)c4)nc(C)n3)cc21.
What is the InChIKey of 2-[3-[1-[[2-methyl-6-(1-prop-2-enylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]-1-(4-pyridin-2-ylpiperidin-1-yl)ethanone?
The InChIKey is KWOVECDXEXBHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N6O2/c1-4-17-41-18-15-28-11-12-30(22-34(28)41)33-23-35(40-26(3)39-33)38-25(2)29-8-7-9-31(21-29)44-24-36(43)42-19-13-27(14-20-42)32-10-5-6-16-37-32/h4-12,15-16,18,21-23,25,27H,1,13-14,17,19-20,24H2,2-3H3,(H,38,39,40).
What are the key properties of 2-[3-[1-[[2-methyl-6-(1-prop-2-enylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]-1-(4-pyridin-2-ylpiperidin-1-yl)ethanone?
2-[3-[1-[[2-methyl-6-(1-prop-2-enylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]-1-(4-pyridin-2-ylpiperidin-1-yl)ethanone has a molecular weight of 586.74 g/mol, XLogP of 6.95, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[[2-methyl-6-(1-prop-2-enylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]-1-(4-pyridin-2-ylpiperidin-1-yl)ethanone is sourced from PubChem (CID 156789446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).