3-[4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-ethyl-5-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide

C27H36F3N7O2 — CID 91801274

IUPAC3-[4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-ethyl-5-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide
SMILESCCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C4CC4)CC3)c(C(F)(F)F)c2)nc1NC1CCC(O)CC1
InChIInChI=1S/C27H36F3N7O2/c1-2-21-25(32-16-3-8-19(38)9-4-16)35-26(23(34-21)24(31)39)33-17-5-10-22(20(15-17)27(28,29)30)37-13-11-36(12-14-37)18-6-7-18/h5,10,15-16,18-19,38H,2-4,6-9,11-14H2,1H3,(H2,31,39)(H2,32,33,35)
InChIKeyGADRYBGHXZUNBU-UHFFFAOYSA-N
MW547.63 g/mol
LogP3.90
Rot. Bonds8

About 3-[4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-ethyl-5-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide

3-[4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-ethyl-5-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide (PubChem CID 91801274) has the molecular formula C27H36F3N7O2 and a molecular weight of 547.63 g/mol. Its IUPAC name is 3-[4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-ethyl-5-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-ethyl-5-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide
PubChem CID91801274
Molecular FormulaC27H36F3N7O2
Molecular Weight547.63 g/mol
Exact Mass547.29
IUPAC Name3-[4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-ethyl-5-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide
SMILESCCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C4CC4)CC3)c(C(F)(F)F)c2)nc1NC1CCC(O)CC1
InChIInChI=1S/C27H36F3N7O2/c1-2-21-25(32-16-3-8-19(38)9-4-16)35-26(23(34-21)24(31)39)33-17-5-10-22(20(15-17)27(28,29)30)37-13-11-36(12-14-37)18-6-7-18/h5,10,15-16,18-19,38H,2-4,6-9,11-14H2,1H3,(H2,31,39)(H2,32,33,35)
InChIKeyGADRYBGHXZUNBU-UHFFFAOYSA-N
XLogP3.90
TPSA119.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-isocyano-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 88569857
6-ethyl-3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(1-methylpiperidin-4-yl)amino]pyrazine-2-carboxamide
CID 66643654
5-chloro-6-ethyl-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrazine-2-carboxamide
CID 88572016
6-ethyl-5-[(4-hydroxy-4-methylcyclohexyl)amino]-3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 66643155
5-chloro-6-ethyl-3-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrazine-2-carboxamide
CID 88569779
tert-butyl 4-[4-[[3-carbamoyl-5-ethyl-6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]amino]-2-methoxyphenyl]piperidine-1-carboxylate
CID 66643132
5-chloro-6-ethyl-3-[3-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)anilino]pyrazine-2-carboxamide
CID 88571970
3-[[(4aR)-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 139575948
6-ethyl-3-[4-[4-[4-[5-(hydroxyamino)-5-oxopentanoyl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 176655227
3-[[(4aR)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-yl]amino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 139575939
3-[4-[4-[4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 176655243
6-chloro-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-(4-oxopiperidin-1-yl)anilino]pyrazine-2-carboxamide
CID 88572066

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-ethyl-5-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide?
The IUPAC name of 3-[4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-ethyl-5-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide (CID 91801274) is 3-[4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-ethyl-5-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-ethyl-5-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide?
The canonical SMILES for 3-[4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-ethyl-5-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide is CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C4CC4)CC3)c(C(F)(F)F)c2)nc1NC1CCC(O)CC1.
What is the InChIKey of 3-[4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-ethyl-5-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide?
The InChIKey is GADRYBGHXZUNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N7O2/c1-2-21-25(32-16-3-8-19(38)9-4-16)35-26(23(34-21)24(31)39)33-17-5-10-22(20(15-17)27(28,29)30)37-13-11-36(12-14-37)18-6-7-18/h5,10,15-16,18-19,38H,2-4,6-9,11-14H2,1H3,(H2,31,39)(H2,32,33,35).
What are the key properties of 3-[4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-ethyl-5-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide?
3-[4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-ethyl-5-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide has a molecular weight of 547.63 g/mol, XLogP of 3.90, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-ethyl-5-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide is sourced from PubChem (CID 91801274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).