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

C26H35N9O2 — CID 168769612

IUPAC3-[3-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide
SMILESCCc1cc(Nc2nc(NC3CCOCC3)c(-c3ccn[nH]3)nc2C(N)=O)ccc1N1CCN(C)CC1
InChIInChI=1S/C26H35N9O2/c1-3-17-16-19(4-5-21(17)35-12-10-34(2)11-13-35)30-26-23(24(27)36)31-22(20-6-9-28-33-20)25(32-26)29-18-7-14-37-15-8-18/h4-6,9,16,18H,3,7-8,10-15H2,1-2H3,(H2,27,36)(H,28,33)(H2,29,30,32)
InChIKeyHHAVCORUAZYPIM-UHFFFAOYSA-N
MW505.63 g/mol
LogP2.61
Rot. Bonds8

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

3-[3-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide (PubChem CID 168769612) has the molecular formula C26H35N9O2 and a molecular weight of 505.63 g/mol. Its IUPAC name is 3-[3-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[3-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide
PubChem CID168769612
Molecular FormulaC26H35N9O2
Molecular Weight505.63 g/mol
Exact Mass505.29
IUPAC Name3-[3-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide
SMILESCCc1cc(Nc2nc(NC3CCOCC3)c(-c3ccn[nH]3)nc2C(N)=O)ccc1N1CCN(C)CC1
InChIInChI=1S/C26H35N9O2/c1-3-17-16-19(4-5-21(17)35-12-10-34(2)11-13-35)30-26-23(24(27)36)31-22(20-6-9-28-33-20)25(32-26)29-18-7-14-37-15-8-18/h4-6,9,16,18H,3,7-8,10-15H2,1-2H3,(H2,27,36)(H,28,33)(H2,29,30,32)
InChIKeyHHAVCORUAZYPIM-UHFFFAOYSA-N
XLogP2.61
TPSA137.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.63
LogP ≤ 52.61
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-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-[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-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-1H-pyrazol-3-yl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 168769544
3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(oxan-4-ylamino)-6-pyridin-4-ylpyrazine-2-carboxamide
CID 168769189
3-[3-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(7-oxaspiro[3.5]nonan-2-ylamino)-6-pyridin-4-ylpyrazine-2-carboxamide
CID 168769375
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-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(2-hydroxycyclopentyl)amino]-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide
CID 168769075
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-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-[4-(morpholin-4-ylmethyl)anilino]-5-(2-oxaspiro[3.5]nonan-7-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide
CID 168769613
3-[3-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(7-oxa-1-azaspiro[3.5]nonan-1-yl)-6-pyridin-4-ylpyrazine-2-carboxamide
CID 168769624
6-ethyl-5-[(4-hydroxy-4-methylcyclohexyl)amino]-3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 66643155

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-[3-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide (CID 168769612) is 3-[3-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-[3-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-[3-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide is CCc1cc(Nc2nc(NC3CCOCC3)c(-c3ccn[nH]3)nc2C(N)=O)ccc1N1CCN(C)CC1.
What is the InChIKey of 3-[3-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide?
The InChIKey is HHAVCORUAZYPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N9O2/c1-3-17-16-19(4-5-21(17)35-12-10-34(2)11-13-35)30-26-23(24(27)36)31-22(20-6-9-28-33-20)25(32-26)29-18-7-14-37-15-8-18/h4-6,9,16,18H,3,7-8,10-15H2,1-2H3,(H2,27,36)(H,28,33)(H2,29,30,32).
What are the key properties of 3-[3-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide?
3-[3-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide has a molecular weight of 505.63 g/mol, XLogP of 2.61, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 168769612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).