1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[5-chloro-2-(methylamino)phenyl]urea

C22H21ClN6O — CID 70640486

IUPAC1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[5-chloro-2-(methylamino)phenyl]urea
SMILESCNc1ccc(Cl)cc1NC(=O)Nc1cccc2c1ccn2Cc1ccnc(N)c1
InChIInChI=1S/C22H21ClN6O/c1-25-18-6-5-15(23)12-19(18)28-22(30)27-17-3-2-4-20-16(17)8-10-29(20)13-14-7-9-26-21(24)11-14/h2-12,25H,13H2,1H3,(H2,24,26)(H2,27,28,30)
InChIKeyWFZXTOASMGCQCW-UHFFFAOYSA-N
MW420.90 g/mol
LogP5.01
Rot. Bonds5

About 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[5-chloro-2-(methylamino)phenyl]urea

1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[5-chloro-2-(methylamino)phenyl]urea (PubChem CID 70640486) has the molecular formula C22H21ClN6O and a molecular weight of 420.90 g/mol. Its IUPAC name is 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[5-chloro-2-(methylamino)phenyl]urea.

Molecular Properties

Compound Name1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[5-chloro-2-(methylamino)phenyl]urea
PubChem CID70640486
Molecular FormulaC22H21ClN6O
Molecular Weight420.90 g/mol
Exact Mass420.15
IUPAC Name1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[5-chloro-2-(methylamino)phenyl]urea
SMILESCNc1ccc(Cl)cc1NC(=O)Nc1cccc2c1ccn2Cc1ccnc(N)c1
InChIInChI=1S/C22H21ClN6O/c1-25-18-6-5-15(23)12-19(18)28-22(30)27-17-3-2-4-20-16(17)8-10-29(20)13-14-7-9-26-21(24)11-14/h2-12,25H,13H2,1H3,(H2,24,26)(H2,27,28,30)
InChIKeyWFZXTOASMGCQCW-UHFFFAOYSA-N
XLogP5.01
TPSA97.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.90
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-(3-chloro-4-methylphenyl)urea
CID 58703438
1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-[5-chloro-2-(trideuteriomethoxy)phenyl]urea
CID 87073421
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-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea
CID 11591418
1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-(2-bromophenyl)urea
CID 87073652
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-[[2-(pyrimidin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea
CID 11620604
1-(4-chloro-2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea
CID 50995494
1-[2-(ethylamino)-5-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-4-yl]urea
CID 67950779
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-[[2-(pyridin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea
CID 58703461
1-[1-[(2-amino-4-pyridinyl)methyl]-5-fluoroindol-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 11525724
1-(5-chloro-2-methoxyphenyl)-3-[1-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]urea
CID 15604225

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[5-chloro-2-(methylamino)phenyl]urea?
The IUPAC name of 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[5-chloro-2-(methylamino)phenyl]urea (CID 70640486) is 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[5-chloro-2-(methylamino)phenyl]urea.
What is the SMILES notation for 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[5-chloro-2-(methylamino)phenyl]urea?
The canonical SMILES for 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[5-chloro-2-(methylamino)phenyl]urea is CNc1ccc(Cl)cc1NC(=O)Nc1cccc2c1ccn2Cc1ccnc(N)c1.
What is the InChIKey of 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[5-chloro-2-(methylamino)phenyl]urea?
The InChIKey is WFZXTOASMGCQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O/c1-25-18-6-5-15(23)12-19(18)28-22(30)27-17-3-2-4-20-16(17)8-10-29(20)13-14-7-9-26-21(24)11-14/h2-12,25H,13H2,1H3,(H2,24,26)(H2,27,28,30).
What are the key properties of 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[5-chloro-2-(methylamino)phenyl]urea?
1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[5-chloro-2-(methylamino)phenyl]urea has a molecular weight of 420.90 g/mol, XLogP of 5.01, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[5-chloro-2-(methylamino)phenyl]urea is sourced from PubChem (CID 70640486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).