3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-1H-pyrazol-3-yl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide

C26H35N9O2 — CID 168769544

IUPAC3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-1H-pyrazol-3-yl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide
SMILESCc1cc(-c2nc(C(N)=O)c(Nc3ccc(N4CCN(C)CC4)c(C)c3)nc2NC2CCOCC2)n[nH]1
InChIInChI=1S/C26H35N9O2/c1-16-14-19(4-5-21(16)35-10-8-34(3)9-11-35)29-26-23(24(27)36)30-22(20-15-17(2)32-33-20)25(31-26)28-18-6-12-37-13-7-18/h4-5,14-15,18H,6-13H2,1-3H3,(H2,27,36)(H,32,33)(H2,28,29,31)
InChIKeyBZMPALHYVIGVKV-UHFFFAOYSA-N
MW505.63 g/mol
LogP2.67
Rot. Bonds7

About 3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-1H-pyrazol-3-yl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide

3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-1H-pyrazol-3-yl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide (PubChem CID 168769544) has the molecular formula C26H35N9O2 and a molecular weight of 505.63 g/mol. Its IUPAC name is 3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-1H-pyrazol-3-yl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-1H-pyrazol-3-yl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide
PubChem CID168769544
Molecular FormulaC26H35N9O2
Molecular Weight505.63 g/mol
Exact Mass505.29
IUPAC Name3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-1H-pyrazol-3-yl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide
SMILESCc1cc(-c2nc(C(N)=O)c(Nc3ccc(N4CCN(C)CC4)c(C)c3)nc2NC2CCOCC2)n[nH]1
InChIInChI=1S/C26H35N9O2/c1-16-14-19(4-5-21(16)35-10-8-34(3)9-11-35)29-26-23(24(27)36)30-22(20-15-17(2)32-33-20)25(31-26)28-18-6-12-37-13-7-18/h4-5,14-15,18H,6-13H2,1-3H3,(H2,27,36)(H,32,33)(H2,28,29,31)
InChIKeyBZMPALHYVIGVKV-UHFFFAOYSA-N
XLogP2.67
TPSA137.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.63
LogP ≤ 52.67
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

3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(oxan-4-ylamino)-6-pyridin-4-ylpyrazine-2-carboxamide
CID 168769189
3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide
CID 168769580
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
3-[3-methyl-4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperazin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide
CID 168769121
3-[3-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide
CID 168769612
3-[3-methyl-4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-4-ylpyrazine-2-carboxamide
CID 168769349
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
5-chloro-6-ethyl-3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 87092141
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
3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(5-oxaspiro[2.5]octan-8-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide
CID 168769338
3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-(3-methyl-4-pyridinyl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 168769443

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-1H-pyrazol-3-yl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide?
The IUPAC name of 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) is 3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-1H-pyrazol-3-yl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for 3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-1H-pyrazol-3-yl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for 3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-1H-pyrazol-3-yl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide is Cc1cc(-c2nc(C(N)=O)c(Nc3ccc(N4CCN(C)CC4)c(C)c3)nc2NC2CCOCC2)n[nH]1.
What is the InChIKey of 3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-1H-pyrazol-3-yl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide?
The InChIKey is BZMPALHYVIGVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N9O2/c1-16-14-19(4-5-21(16)35-10-8-34(3)9-11-35)29-26-23(24(27)36)30-22(20-15-17(2)32-33-20)25(31-26)28-18-6-12-37-13-7-18/h4-5,14-15,18H,6-13H2,1-3H3,(H2,27,36)(H,32,33)(H2,28,29,31).
What are the key properties of 3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-1H-pyrazol-3-yl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide?
3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-1H-pyrazol-3-yl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide has a molecular weight of 505.63 g/mol, XLogP of 2.67, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-1H-pyrazol-3-yl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 168769544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).