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

C30H41N9O3 — CID 168769198

IUPAC3-[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
SMILESCc1cc(Nc2nc(NC3CCOCC3)c(-c3ccno3)nc2C(N)=O)ccc1N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C30H41N9O3/c1-20-19-22(3-4-24(20)39-11-6-23(7-12-39)38-15-13-37(2)14-16-38)34-30-27(28(31)40)35-26(25-5-10-32-42-25)29(36-30)33-21-8-17-41-18-9-21/h3-5,10,19,21,23H,6-9,11-18H2,1-2H3,(H2,31,40)(H2,33,34,36)
InChIKeyMAKSLHJOTRFION-UHFFFAOYSA-N
MW575.72 g/mol
LogP3.09
Rot. Bonds8

About 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

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 (PubChem CID 168769198) has the molecular formula C30H41N9O3 and a molecular weight of 575.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID168769198
Molecular FormulaC30H41N9O3
Molecular Weight575.72 g/mol
Exact Mass575.33
IUPAC Name3-[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
SMILESCc1cc(Nc2nc(NC3CCOCC3)c(-c3ccno3)nc2C(N)=O)ccc1N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C30H41N9O3/c1-20-19-22(3-4-24(20)39-11-6-23(7-12-39)38-15-13-37(2)14-16-38)34-30-27(28(31)40)35-26(25-5-10-32-42-25)29(36-30)33-21-8-17-41-18-9-21/h3-5,10,19,21,23H,6-9,11-18H2,1-2H3,(H2,31,40)(H2,33,34,36)
InChIKeyMAKSLHJOTRFION-UHFFFAOYSA-N
XLogP3.09
TPSA137.91 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.72
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Nc2nc(NC3CCOCC3)c(-c3ccno3)nc2C(N)=O)ccc1N1CCC(N2CCN(C)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is MAKSLHJOTRFION-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N9O3/c1-20-19-22(3-4-24(20)39-11-6-23(7-12-39)38-15-13-37(2)14-16-38)34-30-27(28(31)40)35-26(25-5-10-32-42-25)29(36-30)33-21-8-17-41-18-9-21/h3-5,10,19,21,23H,6-9,11-18H2,1-2H3,(H2,31,40)(H2,33,34,36).
What are the key properties of 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?
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 has a molecular weight of 575.72 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168769198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).