3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide

C25H27F2N5O — CID 58103263

IUPAC3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C(NCCN1CCCC1)c1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1
InChIInChI=1S/C25H27F2N5O/c26-21-14-18(15-22(27)17-21)6-8-29-25-30-9-7-23(31-25)19-4-3-5-20(16-19)24(33)28-10-13-32-11-1-2-12-32/h3-5,7,9,14-17H,1-2,6,8,10-13H2,(H,28,33)(H,29,30,31)
InChIKeyHGUJMRXJRYXWBK-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.90
Rot. Bonds9

About 3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide

3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 58103263) has the molecular formula C25H27F2N5O and a molecular weight of 451.52 g/mol. Its IUPAC name is 3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID58103263
Molecular FormulaC25H27F2N5O
Molecular Weight451.52 g/mol
Exact Mass451.22
IUPAC Name3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C(NCCN1CCCC1)c1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1
InChIInChI=1S/C25H27F2N5O/c26-21-14-18(15-22(27)17-21)6-8-29-25-30-9-7-23(31-25)19-4-3-5-20(16-19)24(33)28-10-13-32-11-1-2-12-32/h3-5,7,9,14-17H,1-2,6,8,10-13H2,(H,28,33)(H,29,30,31)
InChIKeyHGUJMRXJRYXWBK-UHFFFAOYSA-N
XLogP3.90
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 58103516
3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 58103290
4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 11361652
3-(6-aminopyrimidin-4-yl)-N-(2-piperidin-1-ylethyl)benzamide
CID 118760625
N-(2-pyrrolidin-1-ylethyl)-2-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]pyridine-4-carboxamide
CID 139963160
3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 86703912
4-phenyl-N-(2-piperidin-1-ylethyl)pyrimidin-2-amine
CID 171989082
3-[[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzoyl]amino]propylcarbamic acid
CID 68628144
3-[3-(dimethylamino)pyrazin-2-yl]-N-(2-piperidin-1-ylethyl)benzamide
CID 50847599
3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-[3-(dimethylamino)propyl]benzamide
CID 58103381
N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-[2-(6-pyrrolidin-1-ylhexylamino)pyrimidin-4-yl]benzamide
CID 18617736
4-fluoro-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]benzamide
CID 25127342

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 58103263) is 3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide is O=C(NCCN1CCCC1)c1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1.
What is the InChIKey of 3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is HGUJMRXJRYXWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O/c26-21-14-18(15-22(27)17-21)6-8-29-25-30-9-7-23(31-25)19-4-3-5-20(16-19)24(33)28-10-13-32-11-1-2-12-32/h3-5,7,9,14-17H,1-2,6,8,10-13H2,(H,28,33)(H,29,30,31).
What are the key properties of 3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 451.52 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 58103263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).