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

C33H49N9O6 — CID 176655227

IUPAC6-ethyl-3-[4-[4-[4-[5-(hydroxyamino)-5-oxopentanoyl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
SMILESCCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C(=O)CCCC(=O)NO)CC4)CC3)c(OC)c2)nc1NC1CCOCC1
InChIInChI=1S/C33H49N9O6/c1-3-25-32(35-22-11-19-48-20-12-22)38-33(30(37-25)31(34)45)36-23-7-8-26(27(21-23)47-2)41-13-9-24(10-14-41)40-15-17-42(18-16-40)29(44)6-4-5-28(43)39-46/h7-8,21-22,24,46H,3-6,9-20H2,1-2H3,(H2,34,45)(H,39,43)(H2,35,36,38)
InChIKeyYUWWDZQWACYRDB-UHFFFAOYSA-N
MW667.81 g/mol
LogP2.27
Rot. Bonds13

About 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

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 (PubChem CID 176655227) has the molecular formula C33H49N9O6 and a molecular weight of 667.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-ethyl-3-[4-[4-[4-[5-(hydroxyamino)-5-oxopentanoyl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
PubChem CID176655227
Molecular FormulaC33H49N9O6
Molecular Weight667.81 g/mol
Exact Mass667.38
IUPAC Name6-ethyl-3-[4-[4-[4-[5-(hydroxyamino)-5-oxopentanoyl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
SMILESCCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C(=O)CCCC(=O)NO)CC4)CC3)c(OC)c2)nc1NC1CCOCC1
InChIInChI=1S/C33H49N9O6/c1-3-25-32(35-22-11-19-48-20-12-22)38-33(30(37-25)31(34)45)36-23-7-8-26(27(21-23)47-2)41-13-9-24(10-14-41)40-15-17-42(18-16-40)29(44)6-4-5-28(43)39-46/h7-8,21-22,24,46H,3-6,9-20H2,1-2H3,(H2,34,45)(H,39,43)(H2,35,36,38)
InChIKeyYUWWDZQWACYRDB-UHFFFAOYSA-N
XLogP2.27
TPSA187.51 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.81
LogP ≤ 52.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butanoyl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 176654331
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
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-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 157077863
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-3-[[3-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]methyl]-5-(oxan-4-ylamino)pyrazine-2-carboxamide;6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 163487612
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
3-[3-ethyl-4-[4-[4-(trideuteriomethyl)piperazin-1-yl]piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide
CID 168769015
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
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-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-ethyl-5-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide
CID 91801274
3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1,2-oxazol-5-yl)pyrazine-2-carboxamide
CID 168769198

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C(=O)CCCC(=O)NO)CC4)CC3)c(OC)c2)nc1NC1CCOCC1.
What is the InChIKey of 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?
The InChIKey is YUWWDZQWACYRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N9O6/c1-3-25-32(35-22-11-19-48-20-12-22)38-33(30(37-25)31(34)45)36-23-7-8-26(27(21-23)47-2)41-13-9-24(10-14-41)40-15-17-42(18-16-40)29(44)6-4-5-28(43)39-46/h7-8,21-22,24,46H,3-6,9-20H2,1-2H3,(H2,34,45)(H,39,43)(H2,35,36,38).
What are the key properties of 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?
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 has a molecular weight of 667.81 g/mol, XLogP of 2.27, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176655227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).