N-cyclopropyl-2-[5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide

C25H32N6OS — CID 24772653

IUPACN-cyclopropyl-2-[5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
SMILESCc1cnc(NCCCN2CCN(C)CC2)nc1-c1cc2c(C(=O)NC3CC3)cccc2s1
InChIInChI=1S/C25H32N6OS/c1-17-16-27-25(26-9-4-10-31-13-11-30(2)12-14-31)29-23(17)22-15-20-19(5-3-6-21(20)33-22)24(32)28-18-7-8-18/h3,5-6,15-16,18H,4,7-14H2,1-2H3,(H,28,32)(H,26,27,29)
InChIKeyZPPCVOFLGDUHFM-UHFFFAOYSA-N
MW464.64 g/mol
LogP3.61
Rot. Bonds8

About N-cyclopropyl-2-[5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide

N-cyclopropyl-2-[5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide (PubChem CID 24772653) has the molecular formula C25H32N6OS and a molecular weight of 464.64 g/mol. Its IUPAC name is N-cyclopropyl-2-[5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
PubChem CID24772653
Molecular FormulaC25H32N6OS
Molecular Weight464.64 g/mol
Exact Mass464.24
IUPAC NameN-cyclopropyl-2-[5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
SMILESCc1cnc(NCCCN2CCN(C)CC2)nc1-c1cc2c(C(=O)NC3CC3)cccc2s1
InChIInChI=1S/C25H32N6OS/c1-17-16-27-25(26-9-4-10-31-13-11-30(2)12-14-31)29-23(17)22-15-20-19(5-3-6-21(20)33-22)24(32)28-18-7-8-18/h3,5-6,15-16,18H,4,7-14H2,1-2H3,(H,28,32)(H,26,27,29)
InChIKeyZPPCVOFLGDUHFM-UHFFFAOYSA-N
XLogP3.61
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide?
The IUPAC name of N-cyclopropyl-2-[5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide (CID 24772653) is N-cyclopropyl-2-[5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide.
What is the SMILES notation for N-cyclopropyl-2-[5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide?
The canonical SMILES for N-cyclopropyl-2-[5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide is Cc1cnc(NCCCN2CCN(C)CC2)nc1-c1cc2c(C(=O)NC3CC3)cccc2s1.
What is the InChIKey of N-cyclopropyl-2-[5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide?
The InChIKey is ZPPCVOFLGDUHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6OS/c1-17-16-27-25(26-9-4-10-31-13-11-30(2)12-14-31)29-23(17)22-15-20-19(5-3-6-21(20)33-22)24(32)28-18-7-8-18/h3,5-6,15-16,18H,4,7-14H2,1-2H3,(H,28,32)(H,26,27,29).
What are the key properties of N-cyclopropyl-2-[5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide?
N-cyclopropyl-2-[5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide has a molecular weight of 464.64 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[5-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 24772653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).