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

C31H38N10O2 — CID 163849791

IUPAC3-[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
SMILESCN1CCN(C2CCN(c3ccc(Nc4nc(NC5COC5)c(-c5ccnc6[nH]ccc56)nc4C(N)=O)cc3)CC2)CC1
InChIInChI=1S/C31H38N10O2/c1-39-14-16-41(17-15-39)23-8-12-40(13-9-23)22-4-2-20(3-5-22)35-31-27(28(32)42)37-26(30(38-31)36-21-18-43-19-21)24-6-10-33-29-25(24)7-11-34-29/h2-7,10-11,21,23H,8-9,12-19H2,1H3,(H2,32,42)(H,33,34)(H2,35,36,38)
InChIKeyOTJIRSALPRFJFY-UHFFFAOYSA-N
MW582.71 g/mol
LogP2.89
Rot. Bonds8

About 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

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 (PubChem CID 163849791) has the molecular formula C31H38N10O2 and a molecular weight of 582.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID163849791
Molecular FormulaC31H38N10O2
Molecular Weight582.71 g/mol
Exact Mass582.32
IUPAC Name3-[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
SMILESCN1CCN(C2CCN(c3ccc(Nc4nc(NC5COC5)c(-c5ccnc6[nH]ccc56)nc4C(N)=O)cc3)CC2)CC1
InChIInChI=1S/C31H38N10O2/c1-39-14-16-41(17-15-39)23-8-12-40(13-9-23)22-4-2-20(3-5-22)35-31-27(28(32)42)37-26(30(38-31)36-21-18-43-19-21)24-6-10-33-29-25(24)7-11-34-29/h2-7,10-11,21,23H,8-9,12-19H2,1H3,(H2,32,42)(H,33,34)(H2,35,36,38)
InChIKeyOTJIRSALPRFJFY-UHFFFAOYSA-N
XLogP2.89
TPSA140.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.71
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-(oxetan-3-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-(oxetan-3-ylamino)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazine-2-carboxamide (CID 163849791) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(C2CCN(c3ccc(Nc4nc(NC5COC5)c(-c5ccnc6[nH]ccc56)nc4C(N)=O)cc3)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is OTJIRSALPRFJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N10O2/c1-39-14-16-41(17-15-39)23-8-12-40(13-9-23)22-4-2-20(3-5-22)35-31-27(28(32)42)37-26(30(38-31)36-21-18-43-19-21)24-6-10-33-29-25(24)7-11-34-29/h2-7,10-11,21,23H,8-9,12-19H2,1H3,(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-(oxetan-3-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-(oxetan-3-ylamino)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazine-2-carboxamide has a molecular weight of 582.71 g/mol, XLogP of 2.89, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163849791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).