N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide

C29H35N7O2 — CID 11720449

IUPACN-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide
SMILESCc1ncc(C(C)(C)C)cc1NC(=O)c1cc2cccc(Oc3ccnc(N4CCN(C)CC4)n3)c2n1C
InChIInChI=1S/C29H35N7O2/c1-19-22(17-21(18-31-19)29(2,3)4)32-27(37)23-16-20-8-7-9-24(26(20)35(23)6)38-25-10-11-30-28(33-25)36-14-12-34(5)13-15-36/h7-11,16-18H,12-15H2,1-6H3,(H,32,37)
InChIKeyJGBCDDNLVNNVDP-UHFFFAOYSA-N
MW513.65 g/mol
LogP4.77
Rot. Bonds5

About N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide

N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide (PubChem CID 11720449) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide
PubChem CID11720449
Molecular FormulaC29H35N7O2
Molecular Weight513.65 g/mol
Exact Mass513.29
IUPAC NameN-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide
SMILESCc1ncc(C(C)(C)C)cc1NC(=O)c1cc2cccc(Oc3ccnc(N4CCN(C)CC4)n3)c2n1C
InChIInChI=1S/C29H35N7O2/c1-19-22(17-21(18-31-19)29(2,3)4)32-27(37)23-16-20-8-7-9-24(26(20)35(23)6)38-25-10-11-30-28(33-25)36-14-12-34(5)13-15-36/h7-11,16-18H,12-15H2,1-6H3,(H,32,37)
InChIKeyJGBCDDNLVNNVDP-UHFFFAOYSA-N
XLogP4.77
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide?
The IUPAC name of N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide (CID 11720449) is N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide?
The canonical SMILES for N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide is Cc1ncc(C(C)(C)C)cc1NC(=O)c1cc2cccc(Oc3ccnc(N4CCN(C)CC4)n3)c2n1C.
What is the InChIKey of N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide?
The InChIKey is JGBCDDNLVNNVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-19-22(17-21(18-31-19)29(2,3)4)32-27(37)23-16-20-8-7-9-24(26(20)35(23)6)38-25-10-11-30-28(33-25)36-14-12-34(5)13-15-36/h7-11,16-18H,12-15H2,1-6H3,(H,32,37).
What are the key properties of N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide?
N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide has a molecular weight of 513.65 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide is sourced from PubChem (CID 11720449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).