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

C25H34N8O2 — CID 88569857

IUPAC6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-isocyano-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
SMILES[C-]#[N+]c1cc(Nc2nc(NC3CCC(O)CC3)c(CC)nc2C(N)=O)ccc1N1CCN(C)CC1
InChIInChI=1S/C25H34N8O2/c1-4-19-24(28-16-5-8-18(34)9-6-16)31-25(22(30-19)23(26)35)29-17-7-10-21(20(15-17)27-2)33-13-11-32(3)12-14-33/h7,10,15-16,18,34H,4-6,8-9,11-14H2,1,3H3,(H2,26,35)(H2,28,29,31)
InChIKeyDTRGNDWCANJRMG-UHFFFAOYSA-N
MW478.60 g/mol
LogP2.90
Rot. Bonds7

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

6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-isocyano-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide (PubChem CID 88569857) has the molecular formula C25H34N8O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-isocyano-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-isocyano-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
PubChem CID88569857
Molecular FormulaC25H34N8O2
Molecular Weight478.60 g/mol
Exact Mass478.28
IUPAC Name6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-isocyano-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
SMILES[C-]#[N+]c1cc(Nc2nc(NC3CCC(O)CC3)c(CC)nc2C(N)=O)ccc1N1CCN(C)CC1
InChIInChI=1S/C25H34N8O2/c1-4-19-24(28-16-5-8-18(34)9-6-16)31-25(22(30-19)23(26)35)29-17-7-10-21(20(15-17)27-2)33-13-11-32(3)12-14-33/h7,10,15-16,18,34H,4-6,8-9,11-14H2,1,3H3,(H2,26,35)(H2,28,29,31)
InChIKeyDTRGNDWCANJRMG-UHFFFAOYSA-N
XLogP2.90
TPSA124.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-ethyl-5-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide
CID 91801274
6-ethyl-5-[(4-hydroxy-4-methylcyclohexyl)amino]-3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 66643155
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
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-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 87092141
3-[3-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide
CID 168769612
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
5-chloro-6-ethyl-3-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrazine-2-carboxamide
CID 88569779
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
5-chloro-6-ethyl-3-[3-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)anilino]pyrazine-2-carboxamide
CID 88571970
6-chloro-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-(4-oxopiperidin-1-yl)anilino]pyrazine-2-carboxamide
CID 88572066
3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-1H-pyrazol-3-yl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 168769544

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-isocyano-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide?
The IUPAC name of 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-isocyano-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide (CID 88569857) is 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-isocyano-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide.
What is the SMILES notation for 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-isocyano-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide?
The canonical SMILES for 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-isocyano-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide is [C-]#[N+]c1cc(Nc2nc(NC3CCC(O)CC3)c(CC)nc2C(N)=O)ccc1N1CCN(C)CC1.
What is the InChIKey of 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-isocyano-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide?
The InChIKey is DTRGNDWCANJRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O2/c1-4-19-24(28-16-5-8-18(34)9-6-16)31-25(22(30-19)23(26)35)29-17-7-10-21(20(15-17)27-2)33-13-11-32(3)12-14-33/h7,10,15-16,18,34H,4-6,8-9,11-14H2,1,3H3,(H2,26,35)(H2,28,29,31).
What are the key properties of 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-isocyano-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide?
6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-isocyano-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide has a molecular weight of 478.60 g/mol, XLogP of 2.90, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-isocyano-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 88569857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).