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

C20H27F3N6O2 — CID 78324085

IUPACN-[(1S,2R)-2-[[2-[[(3S)-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(N[C@H]2CCCN(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-CWRNSKLLSA-N
MW440.47 g/mol
LogP2.55
Rot. Bonds6

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

N-[(1S,2R)-2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide (PubChem CID 78324085) has the molecular formula C20H27F3N6O2 and a molecular weight of 440.47 g/mol. Its IUPAC name is N-[(1S,2R)-2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide
PubChem CID78324085
Molecular FormulaC20H27F3N6O2
Molecular Weight440.47 g/mol
Exact Mass440.21
IUPAC NameN-[(1S,2R)-2-[[2-[[(3S)-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(N[C@H]2CCCN(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-CWRNSKLLSA-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

4-(cyclopentylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 45488434
N-[(1R,2R)-2-[[2-[[(3S)-1-(2-chloroacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 129132549
1-(1-(2-((1-acetylpiperidin-4-yl)amino)-5-fluoropyrimidin-4-yl)piperidin-3-yl)pyridin-2(1H)-one
CID 172589892
N-[1-(4-amino-5-cyanopyrimidin-2-yl)piperidin-4-yl]-2,2,2-trifluoroacetamide
CID 44776761
N-{1-[2-(Dimethylamino)ethyl]piperidin-4-YL}-2-(methylamino)pyrimidine-5-carboxamide
CID 118784620
(6S)-4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-6-methylpiperazin-2-one
CID 132422813
N-(1-methyl-6-oxopiperidin-3-yl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 132291310
2-methyl-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidine-5-carboxamide
CID 57833070
(4-Aminopiperidin-1-yl)-[4-(3-methoxypropylamino)-2-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 59625384
(4-Aminopiperidin-1-yl)-[4-(butylamino)-2-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 59625434
4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]piperazine-1-carboxamide
CID 59690171
4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]piperazine-1-carboxamide
CID 59690603

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide?
The IUPAC name of N-[(1S,2R)-2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide (CID 78324085) is N-[(1S,2R)-2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide.
What is the SMILES notation for N-[(1S,2R)-2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide?
The canonical SMILES for N-[(1S,2R)-2-[[2-[[(3S)-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(N[C@H]2CCCN(C(C)=O)C2)ncc1C(F)(F)F.
What is the InChIKey of N-[(1S,2R)-2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide?
The InChIKey is TXHITZWXDSPOTG-CWRNSKLLSA-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,2R)-2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide?
N-[(1S,2R)-2-[[2-[[(3S)-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,2R)-2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide is sourced from PubChem (CID 78324085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).