(2S)-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

C25H23F3N6O2 — CID 147899072

IUPAC(2S)-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESC[C@H]1CN(c2ncnc3c2C=C(c2ccncc2)C3)CCN1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H23F3N6O2/c1-16-14-33(23-21-12-18(13-22(21)30-15-31-23)17-6-8-29-9-7-17)10-11-34(16)24(35)32-19-2-4-20(5-3-19)36-25(26,27)28/h2-9,12,15-16H,10-11,13-14H2,1H3,(H,32,35)/t16-/m0/s1
InChIKeyIDXHIEGBLOHWNW-INIZCTEOSA-N
MW496.49 g/mol
LogP4.61
Rot. Bonds4

About (2S)-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

(2S)-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (PubChem CID 147899072) has the molecular formula C25H23F3N6O2 and a molecular weight of 496.49 g/mol. Its IUPAC name is (2S)-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
PubChem CID147899072
Molecular FormulaC25H23F3N6O2
Molecular Weight496.49 g/mol
Exact Mass496.18
IUPAC Name(2S)-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESC[C@H]1CN(c2ncnc3c2C=C(c2ccncc2)C3)CCN1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H23F3N6O2/c1-16-14-33(23-21-12-18(13-22(21)30-15-31-23)17-6-8-29-9-7-17)10-11-34(16)24(35)32-19-2-4-20(5-3-19)36-25(26,27)28/h2-9,12,15-16H,10-11,13-14H2,1H3,(H,32,35)/t16-/m0/s1
InChIKeyIDXHIEGBLOHWNW-INIZCTEOSA-N
XLogP4.61
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Leniolisib
CID 57495353
Ast-487
CID 11409972
(3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 24180585
2-(4-Fluoro-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
CID 9910722
1-[4-(2-Azanylpyrimidin-4-Yl)oxyphenyl]-3-[4-[(4-Methylpiperazin-1-Yl)methyl]-3-(Trifluoromethyl)phenyl]urea
CID 11260561
2-Phenoxy-4-[1-(piperidine-4-yl)-4-(4-fluorophenyl)-5-imidazolyl]pyrimidine
CID 15872388
1-[3-Methyl-4-({3-[2-(Methylamino)pyrimidin-4-Yl]pyridin-2-Yl}oxy)phenyl]-3-[3-(Trifluoromethyl)phenyl]urea
CID 25113168
4-(6-amino-5-((methoxyimino)methyl)pyrimidin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
CID 44433472
6-(2-Methoxyphenyl)-N~4~,N~4~-Bis[(Pyridin-2-Yl)methyl]pyrimidine-2,4-Diamine
CID 124220260
(5S)-N-[2-(4-fluorophenoxy)pyrimidin-5-yl]-5-(4-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 139600336
[4-[[4-[4-[4-(Trifluoromethyl)phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate
CID 122184993
2-[3-(4-Fluoro-2-methoxyphenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one;hydrochloride
CID 137651411

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The IUPAC name of (2S)-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (CID 147899072) is (2S)-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for (2S)-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The canonical SMILES for (2S)-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is C[C@H]1CN(c2ncnc3c2C=C(c2ccncc2)C3)CCN1C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2S)-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The InChIKey is IDXHIEGBLOHWNW-INIZCTEOSA-N. The full InChI is InChI=1S/C25H23F3N6O2/c1-16-14-33(23-21-12-18(13-22(21)30-15-31-23)17-6-8-29-9-7-17)10-11-34(16)24(35)32-19-2-4-20(5-3-19)36-25(26,27)28/h2-9,12,15-16H,10-11,13-14H2,1H3,(H,32,35)/t16-/m0/s1.
What are the key properties of (2S)-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
(2S)-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide has a molecular weight of 496.49 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 147899072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).