1-[4-chloro-3-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C32H30ClF3N6O3 — CID 123990367

IUPAC1-[4-chloro-3-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Cl)c(C(=O)Cc2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc2)c1
InChIInChI=1S/C32H30ClF3N6O3/c33-28-11-8-25(41-31(44)40-24-5-3-4-22(17-24)32(34,35)36)18-27(28)29(43)16-21-19-37-30(38-20-21)39-23-6-9-26(10-7-23)45-15-14-42-12-1-2-13-42/h3-11,17-20H,1-2,12-16H2,(H,37,38,39)(H2,40,41,44)
InChIKeyOFVHUCPSYSFXTK-UHFFFAOYSA-N
MW639.08 g/mol
LogP7.44
Rot. Bonds11

About 1-[4-chloro-3-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-chloro-3-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 123990367) has the molecular formula C32H30ClF3N6O3 and a molecular weight of 639.08 g/mol. Its IUPAC name is 1-[4-chloro-3-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID123990367
Molecular FormulaC32H30ClF3N6O3
Molecular Weight639.08 g/mol
Exact Mass638.20
IUPAC Name1-[4-chloro-3-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Cl)c(C(=O)Cc2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc2)c1
InChIInChI=1S/C32H30ClF3N6O3/c33-28-11-8-25(41-31(44)40-24-5-3-4-22(17-24)32(34,35)36)18-27(28)29(43)16-21-19-37-30(38-20-21)39-23-6-9-26(10-7-23)45-15-14-42-12-1-2-13-42/h3-11,17-20H,1-2,12-16H2,(H,37,38,39)(H2,40,41,44)
InChIKeyOFVHUCPSYSFXTK-UHFFFAOYSA-N
XLogP7.44
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.08
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-(2,6-Dichlorophenyl)-2-((4-(2-(diethylamino)ethoxy)phenyl)amino)-8-methylpyrido(2,3-d)pyrimidin-7(8H)-one
CID 5311382
6-(2,6-dichlorophenyl)-2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-8-ethyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327909
2-[4-(2-Aminoethoxy)anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 5327904
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 67
CID 5327913
3-(2,6-Dichlorophenyl)-7-({4-[2-(diethylamino)ethoxy]phenyl}amino)-1-methyl-1,2-dihydro-1,6-naphthyridin-2-one
CID 5328716
6-(2,6-dichlorophenyl)-2-[(4-ethoxyphenyl)amino]-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330525
N-[2-(4-{[6-(2,6-dichlorophenyl)-8-methyl-7-oxo-7H,8H-pyrido[2,3-d]pyrimidin-2-yl]amino}phenoxy)ethyl]-N-ethylacetamide
CID 5330526
PD 166285
CID 9916391
6-(2,6-dichlorophenyl)-2-({4-[2-(ethylamino)ethoxy]phenyl}amino)-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327905
6-(2,6-dichlorophenyl)-2-({4-[2-(dimethylamino)ethoxy]phenyl}amino)-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327906
6-(2,6-dichlorophenyl)-2-({4-[3-(dimethylamino)propoxy]phenyl}amino)-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327907
(2-{4-[6-(2,6-Dichloro-phenyl)-8-methyl-7-oxo-7,8-dihydro-pyrido[2,3-d]pyrimidin-2-ylamino]phenoxy}ethyl)diethylmethylammonium Iodide
CID 5327911

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-chloro-3-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 123990367) is 1-[4-chloro-3-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Cl)c(C(=O)Cc2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc2)c1.
What is the InChIKey of 1-[4-chloro-3-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is OFVHUCPSYSFXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF3N6O3/c33-28-11-8-25(41-31(44)40-24-5-3-4-22(17-24)32(34,35)36)18-27(28)29(43)16-21-19-37-30(38-20-21)39-23-6-9-26(10-7-23)45-15-14-42-12-1-2-13-42/h3-11,17-20H,1-2,12-16H2,(H,37,38,39)(H2,40,41,44).
What are the key properties of 1-[4-chloro-3-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-chloro-3-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 639.08 g/mol, XLogP of 7.44, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 123990367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).