3-[[2-(4-formylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(1-methylcyclopropyl)cyclobutane-1-carboxamide

C21H22F3N5O2 — CID 143578289

IUPAC3-[[2-(4-formylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(1-methylcyclopropyl)cyclobutane-1-carboxamide
SMILESCC1(NC(=O)C2CC(Nc3nc(Nc4ccc(C=O)cc4)ncc3C(F)(F)F)C2)CC1
InChIInChI=1S/C21H22F3N5O2/c1-20(6-7-20)29-18(31)13-8-15(9-13)26-17-16(21(22,23)24)10-25-19(28-17)27-14-4-2-12(11-30)3-5-14/h2-5,10-11,13,15H,6-9H2,1H3,(H,29,31)(H2,25,26,27,28)
InChIKeyDJSZCIWEMFMPCM-UHFFFAOYSA-N
MW433.43 g/mol
LogP3.91
Rot. Bonds7

About 3-[[2-(4-formylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(1-methylcyclopropyl)cyclobutane-1-carboxamide

3-[[2-(4-formylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(1-methylcyclopropyl)cyclobutane-1-carboxamide (PubChem CID 143578289) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 3-[[2-(4-formylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(1-methylcyclopropyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[[2-(4-formylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(1-methylcyclopropyl)cyclobutane-1-carboxamide
PubChem CID143578289
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name3-[[2-(4-formylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(1-methylcyclopropyl)cyclobutane-1-carboxamide
SMILESCC1(NC(=O)C2CC(Nc3nc(Nc4ccc(C=O)cc4)ncc3C(F)(F)F)C2)CC1
InChIInChI=1S/C21H22F3N5O2/c1-20(6-7-20)29-18(31)13-8-15(9-13)26-17-16(21(22,23)24)10-25-19(28-17)27-14-4-2-12(11-30)3-5-14/h2-5,10-11,13,15H,6-9H2,1H3,(H,29,31)(H2,25,26,27,28)
InChIKeyDJSZCIWEMFMPCM-UHFFFAOYSA-N
XLogP3.91
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide
CID 156831539
2-chloro-N-cyclopropyl-5-(trifluoromethyl)pyrimidin-4-amine;4-N-cyclopropyl-2-N-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118905687
4-[[4-[[2-(cyclopropylamino)oxycyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzaldehyde;N,1-dimethylpiperidin-4-amine
CID 143578266
1-[3-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 67218138
4-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]benzaldehyde
CID 87670630
4-[[4-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-diethylbenzamide
CID 44563101
methane;4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 158253335
trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 25004753
2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetic acid
CID 68698899
N-[2-[(1R,8S)-4-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-oxoethyl]acetamide
CID 51346455
methyl 2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetate
CID 59361826
4-[[4-[[(3S)-3-(cyanomethylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 143578287

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-formylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(1-methylcyclopropyl)cyclobutane-1-carboxamide?
The IUPAC name of 3-[[2-(4-formylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(1-methylcyclopropyl)cyclobutane-1-carboxamide (CID 143578289) is 3-[[2-(4-formylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(1-methylcyclopropyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 3-[[2-(4-formylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(1-methylcyclopropyl)cyclobutane-1-carboxamide?
The canonical SMILES for 3-[[2-(4-formylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(1-methylcyclopropyl)cyclobutane-1-carboxamide is CC1(NC(=O)C2CC(Nc3nc(Nc4ccc(C=O)cc4)ncc3C(F)(F)F)C2)CC1.
What is the InChIKey of 3-[[2-(4-formylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(1-methylcyclopropyl)cyclobutane-1-carboxamide?
The InChIKey is DJSZCIWEMFMPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-20(6-7-20)29-18(31)13-8-15(9-13)26-17-16(21(22,23)24)10-25-19(28-17)27-14-4-2-12(11-30)3-5-14/h2-5,10-11,13,15H,6-9H2,1H3,(H,29,31)(H2,25,26,27,28).
What are the key properties of 3-[[2-(4-formylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(1-methylcyclopropyl)cyclobutane-1-carboxamide?
3-[[2-(4-formylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(1-methylcyclopropyl)cyclobutane-1-carboxamide has a molecular weight of 433.43 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-formylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(1-methylcyclopropyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 143578289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).