6-chloro-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-(4-oxopiperidin-1-yl)anilino]pyrazine-2-carboxamide

C23H29ClN6O4 — CID 88572066

IUPAC6-chloro-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-(4-oxopiperidin-1-yl)anilino]pyrazine-2-carboxamide
SMILESCOc1cc(Nc2nc(NC3CCC(O)CC3)c(Cl)nc2C(N)=O)ccc1N1CCC(=O)CC1
InChIInChI=1S/C23H29ClN6O4/c1-34-18-12-14(4-7-17(18)30-10-8-16(32)9-11-30)27-22-19(21(25)33)28-20(24)23(29-22)26-13-2-5-15(31)6-3-13/h4,7,12-13,15,31H,2-3,5-6,8-11H2,1H3,(H2,25,33)(H2,26,27,29)
InChIKeyPGHSGUBTQDXIJW-UHFFFAOYSA-N
MW488.98 g/mol
LogP2.87
Rot. Bonds7

About 6-chloro-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-(4-oxopiperidin-1-yl)anilino]pyrazine-2-carboxamide

6-chloro-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-(4-oxopiperidin-1-yl)anilino]pyrazine-2-carboxamide (PubChem CID 88572066) has the molecular formula C23H29ClN6O4 and a molecular weight of 488.98 g/mol. Its IUPAC name is 6-chloro-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-(4-oxopiperidin-1-yl)anilino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-(4-oxopiperidin-1-yl)anilino]pyrazine-2-carboxamide
PubChem CID88572066
Molecular FormulaC23H29ClN6O4
Molecular Weight488.98 g/mol
Exact Mass488.19
IUPAC Name6-chloro-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-(4-oxopiperidin-1-yl)anilino]pyrazine-2-carboxamide
SMILESCOc1cc(Nc2nc(NC3CCC(O)CC3)c(Cl)nc2C(N)=O)ccc1N1CCC(=O)CC1
InChIInChI=1S/C23H29ClN6O4/c1-34-18-12-14(4-7-17(18)30-10-8-16(32)9-11-30)27-22-19(21(25)33)28-20(24)23(29-22)26-13-2-5-15(31)6-3-13/h4,7,12-13,15,31H,2-3,5-6,8-11H2,1H3,(H2,25,33)(H2,26,27,29)
InChIKeyPGHSGUBTQDXIJW-UHFFFAOYSA-N
XLogP2.87
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[4-[[3-carbamoyl-5-ethyl-6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]amino]-2-methoxyphenyl]piperidine-1-carboxylate
CID 66643132
3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1,2-thiazol-5-yl)pyrazine-2-carboxamide
CID 168769029
6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-isocyano-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 88569857
3-[4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-ethyl-5-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide
CID 91801274
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
6-chloro-3-(3-chloro-4-methylsulfonylanilino)-5-[(4-hydroxy-4-methylcyclohexyl)amino]pyrazine-2-carboxamide
CID 88569817
4-(3,4-dimethoxyanilino)cyclohexan-1-ol
CID 82539356
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
3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(oxan-4-ylamino)-6-pyridin-4-ylpyrazine-2-carboxamide
CID 168769189
methyl (E)-3-[4-[[[4-[[4-[1-[4-[[3-carbamoyl-5-ethyl-6-(oxan-4-ylamino)pyrazin-2-yl]amino]-2-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]benzoyl]amino]methyl]phenyl]prop-2-enoate
CID 176655222
5-chloro-2-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxylic acid
CID 169085574
2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 44594939

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-(4-oxopiperidin-1-yl)anilino]pyrazine-2-carboxamide?
The IUPAC name of 6-chloro-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-(4-oxopiperidin-1-yl)anilino]pyrazine-2-carboxamide (CID 88572066) is 6-chloro-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-(4-oxopiperidin-1-yl)anilino]pyrazine-2-carboxamide.
What is the SMILES notation for 6-chloro-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-(4-oxopiperidin-1-yl)anilino]pyrazine-2-carboxamide?
The canonical SMILES for 6-chloro-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-(4-oxopiperidin-1-yl)anilino]pyrazine-2-carboxamide is COc1cc(Nc2nc(NC3CCC(O)CC3)c(Cl)nc2C(N)=O)ccc1N1CCC(=O)CC1.
What is the InChIKey of 6-chloro-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-(4-oxopiperidin-1-yl)anilino]pyrazine-2-carboxamide?
The InChIKey is PGHSGUBTQDXIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O4/c1-34-18-12-14(4-7-17(18)30-10-8-16(32)9-11-30)27-22-19(21(25)33)28-20(24)23(29-22)26-13-2-5-15(31)6-3-13/h4,7,12-13,15,31H,2-3,5-6,8-11H2,1H3,(H2,25,33)(H2,26,27,29).
What are the key properties of 6-chloro-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-(4-oxopiperidin-1-yl)anilino]pyrazine-2-carboxamide?
6-chloro-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-(4-oxopiperidin-1-yl)anilino]pyrazine-2-carboxamide has a molecular weight of 488.98 g/mol, XLogP of 2.87, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-(4-oxopiperidin-1-yl)anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 88572066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).