1-(5-chloro-2-methoxyphenyl)-3-[1-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea

C26H22ClN7O2 — CID 11591418

IUPAC1-(5-chloro-2-methoxyphenyl)-3-[1-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)Nc1cccc2c1ccn2Cc1ccnc(Nc2cnccn2)c1
InChIInChI=1S/C26H22ClN7O2/c1-36-23-6-5-18(27)14-21(23)32-26(35)31-20-3-2-4-22-19(20)8-12-34(22)16-17-7-9-29-24(13-17)33-25-15-28-10-11-30-25/h2-15H,16H2,1H3,(H,29,30,33)(H2,31,32,35)
InChIKeyWWSTUNFETQEVAD-UHFFFAOYSA-N
MW499.96 g/mol
LogP5.92
Rot. Bonds7

About 1-(5-chloro-2-methoxyphenyl)-3-[1-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea

1-(5-chloro-2-methoxyphenyl)-3-[1-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea (PubChem CID 11591418) has the molecular formula C26H22ClN7O2 and a molecular weight of 499.96 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[1-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-[1-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea
PubChem CID11591418
Molecular FormulaC26H22ClN7O2
Molecular Weight499.96 g/mol
Exact Mass499.15
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-[1-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)Nc1cccc2c1ccn2Cc1ccnc(Nc2cnccn2)c1
InChIInChI=1S/C26H22ClN7O2/c1-36-23-6-5-18(27)14-21(23)32-26(35)31-20-3-2-4-22-19(20)8-12-34(22)16-17-7-9-29-24(13-17)33-25-15-28-10-11-30-25/h2-15H,16H2,1H3,(H,29,30,33)(H2,31,32,35)
InChIKeyWWSTUNFETQEVAD-UHFFFAOYSA-N
XLogP5.92
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.96
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[5-chloro-2-(trideuteriomethoxy)phenyl]urea
CID 87073496
1-(5-chloro-2-methoxyphenyl)-3-[1-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]urea
CID 15604225
1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[5-chloro-2-(methylamino)phenyl]urea
CID 70640486
N-[4-[[4-[(5-bromo-2-methoxyphenyl)carbamoylamino]indol-1-yl]methyl]-2-pyridinyl]formamide;propan-2-amine
CID 143262096
1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-[5-chloro-2-(trideuteriomethoxy)phenyl]urea
CID 87073421
ethane;1-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methyl]indol-4-amine
CID 143262105
1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]urea
CID 11627218
1-(5-chloro-2-methoxyphenyl)-3-[1-(pyridin-4-ylmethyl)indol-5-yl]urea
CID 58703422
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-[[2-(pyrimidin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea
CID 11620604
1-(5-chloro-2-methoxyphenyl)-3-[1-(pyridin-3-ylmethyl)indol-5-yl]urea
CID 58703424
tert-butyl N-[4-[[4-(phenylcarbamoylamino)indol-1-yl]methyl]-2-pyridinyl]carbamate
CID 58703446
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-[(3-methyl-4-pyridinyl)methyl]indol-4-yl]urea
CID 162541440

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[1-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[1-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea (CID 11591418) is 1-(5-chloro-2-methoxyphenyl)-3-[1-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-[1-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[1-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea is COc1ccc(Cl)cc1NC(=O)Nc1cccc2c1ccn2Cc1ccnc(Nc2cnccn2)c1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[1-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea?
The InChIKey is WWSTUNFETQEVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN7O2/c1-36-23-6-5-18(27)14-21(23)32-26(35)31-20-3-2-4-22-19(20)8-12-34(22)16-17-7-9-29-24(13-17)33-25-15-28-10-11-30-25/h2-15H,16H2,1H3,(H,29,30,33)(H2,31,32,35).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[1-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea?
1-(5-chloro-2-methoxyphenyl)-3-[1-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea has a molecular weight of 499.96 g/mol, XLogP of 5.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-[1-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea is sourced from PubChem (CID 11591418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).