N-[(1S,2S)-2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide

C20H27F3N6O2 — CID 90331432

IUPACN-[(1S,2S)-2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCC[C@@H]1Nc1nc(NC2CCCN(C(C)=O)C2)ncc1C(F)(F)F
InChIInChI=1S/C20H27F3N6O2/c1-3-17(31)26-15-7-4-8-16(15)27-18-14(20(21,22)23)10-24-19(28-18)25-13-6-5-9-29(11-13)12(2)30/h3,10,13,15-16H,1,4-9,11H2,2H3,(H,26,31)(H2,24,25,27,28)/t13?,15-,16-/m0/s1
InChIKeyTXHITZWXDSPOTG-FMYDAXTQSA-N
MW440.47 g/mol
LogP2.55
Rot. Bonds6

About N-[(1S,2S)-2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide

N-[(1S,2S)-2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide (PubChem CID 90331432) has the molecular formula C20H27F3N6O2 and a molecular weight of 440.47 g/mol. Its IUPAC name is N-[(1S,2S)-2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide
PubChem CID90331432
Molecular FormulaC20H27F3N6O2
Molecular Weight440.47 g/mol
Exact Mass440.21
IUPAC NameN-[(1S,2S)-2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCC[C@@H]1Nc1nc(NC2CCCN(C(C)=O)C2)ncc1C(F)(F)F
InChIInChI=1S/C20H27F3N6O2/c1-3-17(31)26-15-7-4-8-16(15)27-18-14(20(21,22)23)10-24-19(28-18)25-13-6-5-9-29(11-13)12(2)30/h3,10,13,15-16H,1,4-9,11H2,2H3,(H,26,31)(H2,24,25,27,28)/t13?,15-,16-/m0/s1
InChIKeyTXHITZWXDSPOTG-FMYDAXTQSA-N
XLogP2.55
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,2R)-2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]propanamide
CID 129132689
N-[(2R)-2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]but-2-ynamide
CID 129132460
3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide
CID 90330684
N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluoroacetamide
CID 144683376
N-[2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide
CID 90331251
N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide
CID 129132605
N-[5-methyl-2-[[2-[[(3S)-1-propanoylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 78319997
3-[[4-[4-cyclobutyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide
CID 123647137
(1S,2R,3S,4S)-3-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-phenylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 126549539
tert-butyl 3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175226437
N-[(1S,2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide
CID 58809834
N-[2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide
CID 68850562

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide?
The IUPAC name of N-[(1S,2S)-2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide (CID 90331432) is N-[(1S,2S)-2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide.
What is the SMILES notation for N-[(1S,2S)-2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide?
The canonical SMILES for N-[(1S,2S)-2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide is C=CC(=O)N[C@H]1CCC[C@@H]1Nc1nc(NC2CCCN(C(C)=O)C2)ncc1C(F)(F)F.
What is the InChIKey of N-[(1S,2S)-2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide?
The InChIKey is TXHITZWXDSPOTG-FMYDAXTQSA-N. The full InChI is InChI=1S/C20H27F3N6O2/c1-3-17(31)26-15-7-4-8-16(15)27-18-14(20(21,22)23)10-24-19(28-18)25-13-6-5-9-29(11-13)12(2)30/h3,10,13,15-16H,1,4-9,11H2,2H3,(H,26,31)(H2,24,25,27,28)/t13?,15-,16-/m0/s1.
What are the key properties of N-[(1S,2S)-2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide?
N-[(1S,2S)-2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide has a molecular weight of 440.47 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide is sourced from PubChem (CID 90331432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).