1-(5-chloro-2-methoxyphenyl)-3-[1-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]urea

C21H18ClN5O2 — CID 15604225

IUPAC1-(5-chloro-2-methoxyphenyl)-3-[1-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)Nc1ccnc2c1ccn2Cc1ccncc1
InChIInChI=1S/C21H18ClN5O2/c1-29-19-3-2-15(22)12-18(19)26-21(28)25-17-6-10-24-20-16(17)7-11-27(20)13-14-4-8-23-9-5-14/h2-12H,13H2,1H3,(H2,24,25,26,28)
InChIKeyABKLYXBQLGCJQO-UHFFFAOYSA-N
MW407.86 g/mol
LogP4.79
Rot. Bonds5

About 1-(5-chloro-2-methoxyphenyl)-3-[1-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]urea

1-(5-chloro-2-methoxyphenyl)-3-[1-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]urea (PubChem CID 15604225) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[1-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-[1-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]urea
PubChem CID15604225
Molecular FormulaC21H18ClN5O2
Molecular Weight407.86 g/mol
Exact Mass407.11
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-[1-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)Nc1ccnc2c1ccn2Cc1ccncc1
InChIInChI=1S/C21H18ClN5O2/c1-29-19-3-2-15(22)12-18(19)26-21(28)25-17-6-10-24-20-16(17)7-11-27(20)13-14-4-8-23-9-5-14/h2-12H,13H2,1H3,(H2,24,25,26,28)
InChIKeyABKLYXBQLGCJQO-UHFFFAOYSA-N
XLogP4.79
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-[1-(pyridin-4-ylmethyl)indol-5-yl]urea
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1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-[5-chloro-2-(trideuteriomethoxy)phenyl]urea
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1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[5-chloro-2-(methylamino)phenyl]urea
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1-(5-chloro-2-methoxyphenyl)-3-(3,4-diethoxyphenyl)urea
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CID 11525724
methyl 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]acetate
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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[1-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]urea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[1-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]urea (CID 15604225) is 1-(5-chloro-2-methoxyphenyl)-3-[1-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]urea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-[1-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]urea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[1-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]urea is COc1ccc(Cl)cc1NC(=O)Nc1ccnc2c1ccn2Cc1ccncc1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[1-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]urea?
The InChIKey is ABKLYXBQLGCJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c1-29-19-3-2-15(22)12-18(19)26-21(28)25-17-6-10-24-20-16(17)7-11-27(20)13-14-4-8-23-9-5-14/h2-12H,13H2,1H3,(H2,24,25,26,28).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[1-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]urea?
1-(5-chloro-2-methoxyphenyl)-3-[1-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]urea has a molecular weight of 407.86 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-[1-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]urea is sourced from PubChem (CID 15604225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).