3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenyl-1-(2-pyrrolidin-1-ylethyl)urea

C26H28N6O — CID 118732091

IUPAC3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenyl-1-(2-pyrrolidin-1-ylethyl)urea
SMILESCc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCN4CCCC4)c4ccccc4)cc3)c12
InChIInChI=1S/C26H28N6O/c1-19-17-27-25-23(19)24(28-18-29-25)20-9-11-21(12-10-20)30-26(33)32(22-7-3-2-4-8-22)16-15-31-13-5-6-14-31/h2-4,7-12,17-18H,5-6,13-16H2,1H3,(H,30,33)(H,27,28,29)
InChIKeyNTMIJBSSPXRUMN-UHFFFAOYSA-N
MW440.55 g/mol
LogP5.07
Rot. Bonds6

About 3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenyl-1-(2-pyrrolidin-1-ylethyl)urea

3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenyl-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 118732091) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is 3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenyl-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenyl-1-(2-pyrrolidin-1-ylethyl)urea
PubChem CID118732091
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenyl-1-(2-pyrrolidin-1-ylethyl)urea
SMILESCc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCN4CCCC4)c4ccccc4)cc3)c12
InChIInChI=1S/C26H28N6O/c1-19-17-27-25-23(19)24(28-18-29-25)20-9-11-21(12-10-20)30-26(33)32(22-7-3-2-4-8-22)16-15-31-13-5-6-14-31/h2-4,7-12,17-18H,5-6,13-16H2,1H3,(H,30,33)(H,27,28,29)
InChIKeyNTMIJBSSPXRUMN-UHFFFAOYSA-N
XLogP5.07
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenyl-1-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenyl-1-(2-pyrrolidin-1-ylethyl)urea (CID 118732091) is 3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenyl-1-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenyl-1-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenyl-1-(2-pyrrolidin-1-ylethyl)urea is Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCN4CCCC4)c4ccccc4)cc3)c12.
What is the InChIKey of 3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenyl-1-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is NTMIJBSSPXRUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O/c1-19-17-27-25-23(19)24(28-18-29-25)20-9-11-21(12-10-20)30-26(33)32(22-7-3-2-4-8-22)16-15-31-13-5-6-14-31/h2-4,7-12,17-18H,5-6,13-16H2,1H3,(H,30,33)(H,27,28,29).
What are the key properties of 3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenyl-1-(2-pyrrolidin-1-ylethyl)urea?
3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenyl-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 440.55 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenyl-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 118732091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).