5-(cyclopropylamino)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-pyridin-4-ylpyrazine-2-carboxamide

C29H37N9O — CID 168769589

IUPAC5-(cyclopropylamino)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-pyridin-4-ylpyrazine-2-carboxamide
SMILESCN1CCN(C2CCN(c3ccc(Nc4nc(NC5CC5)c(-c5ccncc5)nc4C(N)=O)cc3)CC2)CC1
InChIInChI=1S/C29H37N9O/c1-36-16-18-38(19-17-36)24-10-14-37(15-11-24)23-6-4-22(5-7-23)33-29-26(27(30)39)34-25(20-8-12-31-13-9-20)28(35-29)32-21-2-3-21/h4-9,12-13,21,24H,2-3,10-11,14-19H2,1H3,(H2,30,39)(H2,32,33,35)
InChIKeyHUPXTWUEMSQRKR-UHFFFAOYSA-N
MW527.68 g/mol
LogP3.17
Rot. Bonds8

About 5-(cyclopropylamino)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-pyridin-4-ylpyrazine-2-carboxamide

5-(cyclopropylamino)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-pyridin-4-ylpyrazine-2-carboxamide (PubChem CID 168769589) has the molecular formula C29H37N9O and a molecular weight of 527.68 g/mol. Its IUPAC name is 5-(cyclopropylamino)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-pyridin-4-ylpyrazine-2-carboxamide.

Molecular Properties

Compound Name5-(cyclopropylamino)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-pyridin-4-ylpyrazine-2-carboxamide
PubChem CID168769589
Molecular FormulaC29H37N9O
Molecular Weight527.68 g/mol
Exact Mass527.31
IUPAC Name5-(cyclopropylamino)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-pyridin-4-ylpyrazine-2-carboxamide
SMILESCN1CCN(C2CCN(c3ccc(Nc4nc(NC5CC5)c(-c5ccncc5)nc4C(N)=O)cc3)CC2)CC1
InChIInChI=1S/C29H37N9O/c1-36-16-18-38(19-17-36)24-10-14-37(15-11-24)23-6-4-22(5-7-23)33-29-26(27(30)39)34-25(20-8-12-31-13-9-20)28(35-29)32-21-2-3-21/h4-9,12-13,21,24H,2-3,10-11,14-19H2,1H3,(H2,30,39)(H2,32,33,35)
InChIKeyHUPXTWUEMSQRKR-UHFFFAOYSA-N
XLogP3.17
TPSA115.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.68
LogP ≤ 53.17
H-Bond Donors ≤ 53
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-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenyl-5-(thietan-3-ylamino)pyrazine-2-carboxamide
CID 168769194
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
6-(4-cyanophenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 168769280
5-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenylpyrazine-2-carboxamide
CID 168769391
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
5-(cyclobutylamino)-6-(1H-indol-4-yl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide
CID 168769346
3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yloxy)-6-phenylpyrazine-2-carboxamide
CID 168769150
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-(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
3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxetan-3-ylamino)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazine-2-carboxamide
CID 163849791
6-(2-isocyano-3-methoxyphenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 168769587
3-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide
CID 168769034

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylamino)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-pyridin-4-ylpyrazine-2-carboxamide?
The IUPAC name of 5-(cyclopropylamino)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-pyridin-4-ylpyrazine-2-carboxamide (CID 168769589) is 5-(cyclopropylamino)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-pyridin-4-ylpyrazine-2-carboxamide.
What is the SMILES notation for 5-(cyclopropylamino)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-pyridin-4-ylpyrazine-2-carboxamide?
The canonical SMILES for 5-(cyclopropylamino)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-pyridin-4-ylpyrazine-2-carboxamide is CN1CCN(C2CCN(c3ccc(Nc4nc(NC5CC5)c(-c5ccncc5)nc4C(N)=O)cc3)CC2)CC1.
What is the InChIKey of 5-(cyclopropylamino)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-pyridin-4-ylpyrazine-2-carboxamide?
The InChIKey is HUPXTWUEMSQRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N9O/c1-36-16-18-38(19-17-36)24-10-14-37(15-11-24)23-6-4-22(5-7-23)33-29-26(27(30)39)34-25(20-8-12-31-13-9-20)28(35-29)32-21-2-3-21/h4-9,12-13,21,24H,2-3,10-11,14-19H2,1H3,(H2,30,39)(H2,32,33,35).
What are the key properties of 5-(cyclopropylamino)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-pyridin-4-ylpyrazine-2-carboxamide?
5-(cyclopropylamino)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-pyridin-4-ylpyrazine-2-carboxamide has a molecular weight of 527.68 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylamino)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-pyridin-4-ylpyrazine-2-carboxamide is sourced from PubChem (CID 168769589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).