2-(6-chloro-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide

C25H25ClN6O — CID 166625781

IUPAC2-(6-chloro-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
SMILESCc1cc(Nc2ccc(NC(=O)Cc3c[nH]c4cc(Cl)ccc34)cc2)nc(N2CCCC2)n1
InChIInChI=1S/C25H25ClN6O/c1-16-12-23(31-25(28-16)32-10-2-3-11-32)29-19-5-7-20(8-6-19)30-24(33)13-17-15-27-22-14-18(26)4-9-21(17)22/h4-9,12,14-15,27H,2-3,10-11,13H2,1H3,(H,30,33)(H,28,29,31)
InChIKeyUQUACJSNXHXJAZ-UHFFFAOYSA-N
MW460.97 g/mol
LogP5.44
Rot. Bonds6

About 2-(6-chloro-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide

2-(6-chloro-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide (PubChem CID 166625781) has the molecular formula C25H25ClN6O and a molecular weight of 460.97 g/mol. Its IUPAC name is 2-(6-chloro-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
PubChem CID166625781
Molecular FormulaC25H25ClN6O
Molecular Weight460.97 g/mol
Exact Mass460.18
IUPAC Name2-(6-chloro-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
SMILESCc1cc(Nc2ccc(NC(=O)Cc3c[nH]c4cc(Cl)ccc34)cc2)nc(N2CCCC2)n1
InChIInChI=1S/C25H25ClN6O/c1-16-12-23(31-25(28-16)32-10-2-3-11-32)29-19-5-7-20(8-6-19)30-24(33)13-17-15-27-22-14-18(26)4-9-21(17)22/h4-9,12,14-15,27H,2-3,10-11,13H2,1H3,(H,30,33)(H,28,29,31)
InChIKeyUQUACJSNXHXJAZ-UHFFFAOYSA-N
XLogP5.44
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.97
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Thz1
CID 73602827
Thz531
CID 118025540
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CID 134451950
N-[7-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-heptyl]-2-(1H-indol-3-yl)acetamide
CID 11283475
3-[(4-chlorophenyl)-(1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one
CID 67161540
4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide
CID 16129582
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)butanoylamino]benzamide
CID 119081415
1-[5-(4-Amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2-chlorophenyl)ethanone
CID 53467392
5-{1-[(3-chlorophenyl)acetyl]-2,3-dihydro-1H-indol-5-yl}-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 53469449
1-(5-chloro-2-ethylphenyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide
CID 72737634
1-(5-chloro-2-methylphenyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide
CID 73056517
Ac-His-DPhe(pCl)-Arg-Trp-NH2
CID 25108215

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide?
The IUPAC name of 2-(6-chloro-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide (CID 166625781) is 2-(6-chloro-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide.
What is the SMILES notation for 2-(6-chloro-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide?
The canonical SMILES for 2-(6-chloro-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide is Cc1cc(Nc2ccc(NC(=O)Cc3c[nH]c4cc(Cl)ccc34)cc2)nc(N2CCCC2)n1.
What is the InChIKey of 2-(6-chloro-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide?
The InChIKey is UQUACJSNXHXJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O/c1-16-12-23(31-25(28-16)32-10-2-3-11-32)29-19-5-7-20(8-6-19)30-24(33)13-17-15-27-22-14-18(26)4-9-21(17)22/h4-9,12,14-15,27H,2-3,10-11,13H2,1H3,(H,30,33)(H,28,29,31).
What are the key properties of 2-(6-chloro-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide?
2-(6-chloro-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide has a molecular weight of 460.97 g/mol, XLogP of 5.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide is sourced from PubChem (CID 166625781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).