1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea

C25H26N6O — CID 59198271

IUPAC1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea
SMILESNc1ncc(C#Cc2cccc(NC(=O)NC(CN3CCCC3)c3ccccc3)c2)cn1
InChIInChI=1S/C25H26N6O/c26-24-27-16-20(17-28-24)12-11-19-7-6-10-22(15-19)29-25(32)30-23(18-31-13-4-5-14-31)21-8-2-1-3-9-21/h1-3,6-10,15-17,23H,4-5,13-14,18H2,(H2,26,27,28)(H2,29,30,32)
InChIKeyDXCVEOFEHFZBEH-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.42
Rot. Bonds5

About 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea

1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea (PubChem CID 59198271) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea
PubChem CID59198271
Molecular FormulaC25H26N6O
Molecular Weight426.52 g/mol
Exact Mass426.22
IUPAC Name1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea
SMILESNc1ncc(C#Cc2cccc(NC(=O)NC(CN3CCCC3)c3ccccc3)c2)cn1
InChIInChI=1S/C25H26N6O/c26-24-27-16-20(17-28-24)12-11-19-7-6-10-22(15-19)29-25(32)30-23(18-31-13-4-5-14-31)21-8-2-1-3-9-21/h1-3,6-10,15-17,23H,4-5,13-14,18H2,(H2,26,27,28)(H2,29,30,32)
InChIKeyDXCVEOFEHFZBEH-UHFFFAOYSA-N
XLogP3.42
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamic acid
CID 68700778
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(2-fluorophenyl)urea
CID 11739499
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[[(1R,2R)-2-hydroxycyclohexyl]methyl]urea
CID 59198275
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea
CID 11371040
1-(4-methyl-3-oxopyrazin-2-yl)-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea
CID 75505367
1-benzyl-3-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]urea
CID 51727871
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-cyanoethyl)benzamide
CID 11955247
1-(1-hydroxypropan-2-yl)-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea
CID 110892901
2,2-diphenyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 57190770
5-[2-(3-aminophenyl)ethynyl]pyrimidine-4,6-diamine;1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-phenylurea
CID 69371953
5-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]pyrazine-2-carboxamide
CID 95595921
1-(3-aminophenyl)-3-(1-phenylpropyl)urea
CID 62304555

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea (CID 59198271) is 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea is Nc1ncc(C#Cc2cccc(NC(=O)NC(CN3CCCC3)c3ccccc3)c2)cn1.
What is the InChIKey of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea?
The InChIKey is DXCVEOFEHFZBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O/c26-24-27-16-20(17-28-24)12-11-19-7-6-10-22(15-19)29-25(32)30-23(18-31-13-4-5-14-31)21-8-2-1-3-9-21/h1-3,6-10,15-17,23H,4-5,13-14,18H2,(H2,26,27,28)(H2,29,30,32).
What are the key properties of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea?
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea has a molecular weight of 426.52 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 59198271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).