1-[5-chloro-6-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea

C19H21ClN6O2 — CID 156576796

IUPAC1-[5-chloro-6-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea
SMILESCC1(C)CN(c2ncc(NC(=O)Nc3c[nH]c4cccnc34)cc2Cl)CCO1
InChIInChI=1S/C19H21ClN6O2/c1-19(2)11-26(6-7-28-19)17-13(20)8-12(9-23-17)24-18(27)25-15-10-22-14-4-3-5-21-16(14)15/h3-5,8-10,22H,6-7,11H2,1-2H3,(H2,24,25,27)
InChIKeyISXLPENGKHQKSW-UHFFFAOYSA-N
MW400.87 g/mol
LogP3.87
Rot. Bonds3

About 1-[5-chloro-6-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea

1-[5-chloro-6-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea (PubChem CID 156576796) has the molecular formula C19H21ClN6O2 and a molecular weight of 400.87 g/mol. Its IUPAC name is 1-[5-chloro-6-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea.

Molecular Properties

Compound Name1-[5-chloro-6-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea
PubChem CID156576796
Molecular FormulaC19H21ClN6O2
Molecular Weight400.87 g/mol
Exact Mass400.14
IUPAC Name1-[5-chloro-6-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea
SMILESCC1(C)CN(c2ncc(NC(=O)Nc3c[nH]c4cccnc34)cc2Cl)CCO1
InChIInChI=1S/C19H21ClN6O2/c1-19(2)11-26(6-7-28-19)17-13(20)8-12(9-23-17)24-18(27)25-15-10-22-14-4-3-5-21-16(14)15/h3-5,8-10,22H,6-7,11H2,1-2H3,(H2,24,25,27)
InChIKeyISXLPENGKHQKSW-UHFFFAOYSA-N
XLogP3.87
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea?
The IUPAC name of 1-[5-chloro-6-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea (CID 156576796) is 1-[5-chloro-6-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea.
What is the SMILES notation for 1-[5-chloro-6-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea?
The canonical SMILES for 1-[5-chloro-6-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea is CC1(C)CN(c2ncc(NC(=O)Nc3c[nH]c4cccnc34)cc2Cl)CCO1.
What is the InChIKey of 1-[5-chloro-6-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea?
The InChIKey is ISXLPENGKHQKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O2/c1-19(2)11-26(6-7-28-19)17-13(20)8-12(9-23-17)24-18(27)25-15-10-22-14-4-3-5-21-16(14)15/h3-5,8-10,22H,6-7,11H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-[5-chloro-6-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea?
1-[5-chloro-6-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea has a molecular weight of 400.87 g/mol, XLogP of 3.87, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea is sourced from PubChem (CID 156576796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).