N-[4-chloro-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-2,2,2-trifluoroacetamide

C26H25ClF3N5O3 — CID 123175240

IUPACN-[4-chloro-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-2,2,2-trifluoroacetamide
SMILESO=C(Cc1cnc(Nc2cccc(OCCN3CCCC3)c2)nc1)c1cc(NC(=O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C26H25ClF3N5O3/c27-22-7-6-19(33-24(37)26(28,29)30)14-21(22)23(36)12-17-15-31-25(32-16-17)34-18-4-3-5-20(13-18)38-11-10-35-8-1-2-9-35/h3-7,13-16H,1-2,8-12H2,(H,33,37)(H,31,32,34)
InChIKeyBNMCRDSEJVINEE-UHFFFAOYSA-N
MW547.97 g/mol
LogP5.27
Rot. Bonds10

About N-[4-chloro-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-2,2,2-trifluoroacetamide

N-[4-chloro-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 123175240) has the molecular formula C26H25ClF3N5O3 and a molecular weight of 547.97 g/mol. Its IUPAC name is N-[4-chloro-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-chloro-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-2,2,2-trifluoroacetamide
PubChem CID123175240
Molecular FormulaC26H25ClF3N5O3
Molecular Weight547.97 g/mol
Exact Mass547.16
IUPAC NameN-[4-chloro-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-2,2,2-trifluoroacetamide
SMILESO=C(Cc1cnc(Nc2cccc(OCCN3CCCC3)c2)nc1)c1cc(NC(=O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C26H25ClF3N5O3/c27-22-7-6-19(33-24(37)26(28,29)30)14-21(22)23(36)12-17-15-31-25(32-16-17)34-18-4-3-5-20(13-18)38-11-10-35-8-1-2-9-35/h3-7,13-16H,1-2,8-12H2,(H,33,37)(H,31,32,34)
InChIKeyBNMCRDSEJVINEE-UHFFFAOYSA-N
XLogP5.27
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.97
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(2,6-dichlorophenyl)-2-({3-[2-(diethylamino)ethoxy]phenyl}amino)-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327908
6-(2,6-dichlorophenyl)-2-[(3-methoxyphenyl)amino]-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327895
6-(2-Chlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 135381302
6-(2-Chloro-phenyl)-2-[4-(2-diethylamino-ethoxy)-phenylamino]-5,8-dimethyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 44390508
N-(4-(2-chlorobenzamido)-3-methoxyphenyl)pyrimidine-4-carboxamide
CID 51003234
9-Chloro-2-[3-[2-(dimethylamino)ethoxy]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 56946803
1-[3-[4-Amino-2-(methylamino)pyrimidin-5-yl]oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 155528575
3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide
CID 53371823
3-[[4-[3-(4-chloro-3-fluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide
CID 53372343
3-[[2-[3-(4-chloro-2-fluorophenoxy)azetidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-methylbenzamide
CID 53372861
1-[3-[[2-[3-[2-(Dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one
CID 59174332
1-[3-[[2-(3-Methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one
CID 59174581

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-chloro-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-2,2,2-trifluoroacetamide (CID 123175240) is N-[4-chloro-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-chloro-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-chloro-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-2,2,2-trifluoroacetamide is O=C(Cc1cnc(Nc2cccc(OCCN3CCCC3)c2)nc1)c1cc(NC(=O)C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is BNMCRDSEJVINEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N5O3/c27-22-7-6-19(33-24(37)26(28,29)30)14-21(22)23(36)12-17-15-31-25(32-16-17)34-18-4-3-5-20(13-18)38-11-10-35-8-1-2-9-35/h3-7,13-16H,1-2,8-12H2,(H,33,37)(H,31,32,34).
What are the key properties of N-[4-chloro-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-2,2,2-trifluoroacetamide?
N-[4-chloro-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 547.97 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 123175240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).