3-(4-chlorophenyl)-1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea

C18H19ClN6O — CID 56849307

IUPAC3-(4-chlorophenyl)-1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea
SMILESCN(C(=O)Nc1ccc(Cl)cc1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C18H19ClN6O/c1-24(18(26)23-13-4-2-12(19)3-5-13)14-7-9-25(10-14)17-15-6-8-20-16(15)21-11-22-17/h2-6,8,11,14H,7,9-10H2,1H3,(H,23,26)(H,20,21,22)/t14-/m1/s1
InChIKeyGQMDHXHNOLFLHG-CQSZACIVSA-N
MW370.84 g/mol
LogP3.35
Rot. Bonds3

About 3-(4-chlorophenyl)-1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea

3-(4-chlorophenyl)-1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea (PubChem CID 56849307) has the molecular formula C18H19ClN6O and a molecular weight of 370.84 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea
PubChem CID56849307
Molecular FormulaC18H19ClN6O
Molecular Weight370.84 g/mol
Exact Mass370.13
IUPAC Name3-(4-chlorophenyl)-1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea
SMILESCN(C(=O)Nc1ccc(Cl)cc1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C18H19ClN6O/c1-24(18(26)23-13-4-2-12(19)3-5-13)14-7-9-25(10-14)17-15-6-8-20-16(15)21-11-22-17/h2-6,8,11,14H,7,9-10H2,1H3,(H,23,26)(H,20,21,22)/t14-/m1/s1
InChIKeyGQMDHXHNOLFLHG-CQSZACIVSA-N
XLogP3.35
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea?
The IUPAC name of 3-(4-chlorophenyl)-1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea (CID 56849307) is 3-(4-chlorophenyl)-1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea?
The canonical SMILES for 3-(4-chlorophenyl)-1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea is CN(C(=O)Nc1ccc(Cl)cc1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 3-(4-chlorophenyl)-1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea?
The InChIKey is GQMDHXHNOLFLHG-CQSZACIVSA-N. The full InChI is InChI=1S/C18H19ClN6O/c1-24(18(26)23-13-4-2-12(19)3-5-13)14-7-9-25(10-14)17-15-6-8-20-16(15)21-11-22-17/h2-6,8,11,14H,7,9-10H2,1H3,(H,23,26)(H,20,21,22)/t14-/m1/s1.
What are the key properties of 3-(4-chlorophenyl)-1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea?
3-(4-chlorophenyl)-1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea has a molecular weight of 370.84 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 56849307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).