1-(2,5-difluorophenyl)-3-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea

C25H24F2N6O — CID 11167130

IUPAC1-(2,5-difluorophenyl)-3-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea
SMILESO=C(Nc1cccc(C#Cc2cnc(NCCN3CCCC3)nc2)c1)Nc1cc(F)ccc1F
InChIInChI=1S/C25H24F2N6O/c26-20-8-9-22(27)23(15-20)32-25(34)31-21-5-3-4-18(14-21)6-7-19-16-29-24(30-17-19)28-10-13-33-11-1-2-12-33/h3-5,8-9,14-17H,1-2,10-13H2,(H,28,29,30)(H2,31,32,34)
InChIKeyBXBRTEWRYIGEJP-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.31
Rot. Bonds6

About 1-(2,5-difluorophenyl)-3-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea

1-(2,5-difluorophenyl)-3-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea (PubChem CID 11167130) has the molecular formula C25H24F2N6O and a molecular weight of 462.50 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea
PubChem CID11167130
Molecular FormulaC25H24F2N6O
Molecular Weight462.50 g/mol
Exact Mass462.20
IUPAC Name1-(2,5-difluorophenyl)-3-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea
SMILESO=C(Nc1cccc(C#Cc2cnc(NCCN3CCCC3)nc2)c1)Nc1cc(F)ccc1F
InChIInChI=1S/C25H24F2N6O/c26-20-8-9-22(27)23(15-20)32-25(34)31-21-5-3-4-18(14-21)6-7-19-16-29-24(30-17-19)28-10-13-33-11-1-2-12-33/h3-5,8-9,14-17H,1-2,10-13H2,(H,28,29,30)(H2,31,32,34)
InChIKeyBXBRTEWRYIGEJP-UHFFFAOYSA-N
XLogP4.31
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.31
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

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea
CID 11191490
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(2-fluorophenyl)urea
CID 11739499
5-[2-(3-aminophenyl)ethynyl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine
CID 59198333
1-(3-bromophenyl)-3-(2,5-difluorophenyl)urea
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CID 43991730
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea
CID 59198271
N-[2-(azepan-1-yl)ethyl]-3-fluoroaniline
CID 62575706
3-(2-piperidin-1-ylethylamino)benzonitrile
CID 102815794
4-fluoro-2-N-(2-piperidin-1-ylethyl)benzene-1,2-diamine
CID 62377830
N-(2,4-difluorophenyl)-5-(2-morpholin-4-ylethylamino)pyridine-2-carboxamide
CID 109185897
1-(2,5-difluorophenyl)-3-(2-methoxypyrimidin-5-yl)urea
CID 122301482
1-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 123340829

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea?
The IUPAC name of 1-(2,5-difluorophenyl)-3-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea (CID 11167130) is 1-(2,5-difluorophenyl)-3-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea is O=C(Nc1cccc(C#Cc2cnc(NCCN3CCCC3)nc2)c1)Nc1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea?
The InChIKey is BXBRTEWRYIGEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O/c26-20-8-9-22(27)23(15-20)32-25(34)31-21-5-3-4-18(14-21)6-7-19-16-29-24(30-17-19)28-10-13-33-11-1-2-12-33/h3-5,8-9,14-17H,1-2,10-13H2,(H,28,29,30)(H2,31,32,34).
What are the key properties of 1-(2,5-difluorophenyl)-3-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea?
1-(2,5-difluorophenyl)-3-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea has a molecular weight of 462.50 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea is sourced from PubChem (CID 11167130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).