[3-[(2-chloro-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]urea

C18H19ClN6O2 — CID 86637646

IUPAC[3-[(2-chloro-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]urea
SMILESNC(=O)Nc1cccc(Cn2ccc3c(N4CCOCC4)nc(Cl)nc32)c1
InChIInChI=1S/C18H19ClN6O2/c19-17-22-15(24-6-8-27-9-7-24)14-4-5-25(16(14)23-17)11-12-2-1-3-13(10-12)21-18(20)26/h1-5,10H,6-9,11H2,(H3,20,21,26)
InChIKeyUUXSZTSNCFEYOZ-UHFFFAOYSA-N
MW386.84 g/mol
LogP2.46
Rot. Bonds4

About [3-[(2-chloro-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]urea

[3-[(2-chloro-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]urea (PubChem CID 86637646) has the molecular formula C18H19ClN6O2 and a molecular weight of 386.84 g/mol. Its IUPAC name is [3-[(2-chloro-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name[3-[(2-chloro-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]urea
PubChem CID86637646
Molecular FormulaC18H19ClN6O2
Molecular Weight386.84 g/mol
Exact Mass386.13
IUPAC Name[3-[(2-chloro-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]urea
SMILESNC(=O)Nc1cccc(Cn2ccc3c(N4CCOCC4)nc(Cl)nc32)c1
InChIInChI=1S/C18H19ClN6O2/c19-17-22-15(24-6-8-27-9-7-24)14-4-5-25(16(14)23-17)11-12-2-1-3-13(10-12)21-18(20)26/h1-5,10H,6-9,11H2,(H3,20,21,26)
InChIKeyUUXSZTSNCFEYOZ-UHFFFAOYSA-N
XLogP2.46
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-chloro-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]urea?
The IUPAC name of [3-[(2-chloro-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]urea (CID 86637646) is [3-[(2-chloro-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]urea.
What is the SMILES notation for [3-[(2-chloro-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]urea?
The canonical SMILES for [3-[(2-chloro-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]urea is NC(=O)Nc1cccc(Cn2ccc3c(N4CCOCC4)nc(Cl)nc32)c1.
What is the InChIKey of [3-[(2-chloro-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]urea?
The InChIKey is UUXSZTSNCFEYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O2/c19-17-22-15(24-6-8-27-9-7-24)14-4-5-25(16(14)23-17)11-12-2-1-3-13(10-12)21-18(20)26/h1-5,10H,6-9,11H2,(H3,20,21,26).
What are the key properties of [3-[(2-chloro-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]urea?
[3-[(2-chloro-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]urea has a molecular weight of 386.84 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-chloro-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]urea is sourced from PubChem (CID 86637646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).