3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazine-2-carboxamide

C31H40N10O — CID 168769154

IUPAC3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazine-2-carboxamide
SMILESCC(C)Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2)c(C(N)=O)nc1-c1ccnc2[nH]ccc12
InChIInChI=1S/C31H40N10O/c1-20(2)35-30-26(24-8-12-33-29-25(24)9-13-34-29)37-27(28(32)42)31(38-30)36-21-4-6-22(7-5-21)40-14-10-23(11-15-40)41-18-16-39(3)17-19-41/h4-9,12-13,20,23H,10-11,14-19H2,1-3H3,(H2,32,42)(H,33,34)(H2,35,36,38)
InChIKeyATAPPRUIABPTNX-UHFFFAOYSA-N
MW568.73 g/mol
LogP3.90
Rot. Bonds8

About 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazine-2-carboxamide

3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazine-2-carboxamide (PubChem CID 168769154) has the molecular formula C31H40N10O and a molecular weight of 568.73 g/mol. Its IUPAC name is 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazine-2-carboxamide
PubChem CID168769154
Molecular FormulaC31H40N10O
Molecular Weight568.73 g/mol
Exact Mass568.34
IUPAC Name3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazine-2-carboxamide
SMILESCC(C)Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2)c(C(N)=O)nc1-c1ccnc2[nH]ccc12
InChIInChI=1S/C31H40N10O/c1-20(2)35-30-26(24-8-12-33-29-25(24)9-13-34-29)37-27(28(32)42)31(38-30)36-21-4-6-22(7-5-21)40-14-10-23(11-15-40)41-18-16-39(3)17-19-41/h4-9,12-13,20,23H,10-11,14-19H2,1-3H3,(H2,32,42)(H,33,34)(H2,35,36,38)
InChIKeyATAPPRUIABPTNX-UHFFFAOYSA-N
XLogP3.90
TPSA131.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.73
LogP ≤ 53.90
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazine-2-carboxamide (CID 168769154) is 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazine-2-carboxamide is CC(C)Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2)c(C(N)=O)nc1-c1ccnc2[nH]ccc12.
What is the InChIKey of 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazine-2-carboxamide?
The InChIKey is ATAPPRUIABPTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N10O/c1-20(2)35-30-26(24-8-12-33-29-25(24)9-13-34-29)37-27(28(32)42)31(38-30)36-21-4-6-22(7-5-21)40-14-10-23(11-15-40)41-18-16-39(3)17-19-41/h4-9,12-13,20,23H,10-11,14-19H2,1-3H3,(H2,32,42)(H,33,34)(H2,35,36,38).
What are the key properties of 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazine-2-carboxamide?
3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazine-2-carboxamide has a molecular weight of 568.73 g/mol, XLogP of 3.90, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 168769154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).