1-(4-chlorophenyl)-3-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]urea

C20H15ClN6O2 — CID 70817714

IUPAC1-(4-chlorophenyl)-3-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]urea
SMILESCn1cc(C(=O)c2cncc(NC(=O)Nc3ccc(Cl)cc3)c2)c2cncnc21
InChIInChI=1S/C20H15ClN6O2/c1-27-10-17(16-9-23-11-24-19(16)27)18(28)12-6-15(8-22-7-12)26-20(29)25-14-4-2-13(21)3-5-14/h2-11H,1H3,(H2,25,26,29)
InChIKeyKFITVMAQWAGHAA-UHFFFAOYSA-N
MW406.83 g/mol
LogP3.89
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]urea

1-(4-chlorophenyl)-3-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]urea (PubChem CID 70817714) has the molecular formula C20H15ClN6O2 and a molecular weight of 406.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]urea
PubChem CID70817714
Molecular FormulaC20H15ClN6O2
Molecular Weight406.83 g/mol
Exact Mass406.09
IUPAC Name1-(4-chlorophenyl)-3-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]urea
SMILESCn1cc(C(=O)c2cncc(NC(=O)Nc3ccc(Cl)cc3)c2)c2cncnc21
InChIInChI=1S/C20H15ClN6O2/c1-27-10-17(16-9-23-11-24-19(16)27)18(28)12-6-15(8-22-7-12)26-20(29)25-14-4-2-13(21)3-5-14/h2-11H,1H3,(H2,25,26,29)
InChIKeyKFITVMAQWAGHAA-UHFFFAOYSA-N
XLogP3.89
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.83
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(4-chlorophenyl)urea
CID 68907412
2-(3-chlorophenyl)-N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
CID 90683720
2-(2,5-difluorophenyl)-N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
CID 90683713
2-(2,4-difluorophenyl)-N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
CID 90683714
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(4-chloro-2-methylphenyl)urea
CID 68908358
2-[5-[5-[[2-(4-chlorophenyl)acetyl]amino]pyridine-3-carbonyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid
CID 70817541
N-[5-[7-(2-amino-2-oxoethyl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(4-chlorophenyl)acetamide
CID 70817658
1-methyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]pyrrolo[2,3-c]pyridine-3-carboxamide
CID 90683915
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(3,5-difluorophenyl)urea
CID 68903840
N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]pyridine-2-carboxamide
CID 90683887
1-methyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]imidazole-2-carboxamide
CID 90683926
2-[5-[5-[2-(4-chlorophenyl)ethenylamino]pyridine-3-carbonyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N,N-dimethylacetamide
CID 150105590

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]urea (CID 70817714) is 1-(4-chlorophenyl)-3-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]urea is Cn1cc(C(=O)c2cncc(NC(=O)Nc3ccc(Cl)cc3)c2)c2cncnc21.
What is the InChIKey of 1-(4-chlorophenyl)-3-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]urea?
The InChIKey is KFITVMAQWAGHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN6O2/c1-27-10-17(16-9-23-11-24-19(16)27)18(28)12-6-15(8-22-7-12)26-20(29)25-14-4-2-13(21)3-5-14/h2-11H,1H3,(H2,25,26,29).
What are the key properties of 1-(4-chlorophenyl)-3-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]urea?
1-(4-chlorophenyl)-3-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]urea has a molecular weight of 406.83 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]urea is sourced from PubChem (CID 70817714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).