N-cyclopropyl-2-[5-methyl-2-[3-(3-propan-2-ylpyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride

C27H38Cl3N5OS — CID 68858802

IUPACN-cyclopropyl-2-[5-methyl-2-[3-(3-propan-2-ylpyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride
SMILESCc1cnc(NCCCN2CCC(C(C)C)C2)nc1-c1cc2c(C(=O)NC3CC3)cccc2s1.Cl.Cl.Cl
InChIInChI=1S/C27H35N5OS.3ClH/c1-17(2)19-10-13-32(16-19)12-5-11-28-27-29-15-18(3)25(31-27)24-14-22-21(6-4-7-23(22)34-24)26(33)30-20-8-9-20;;;/h4,6-7,14-15,17,19-20H,5,8-13,16H2,1-3H3,(H,30,33)(H,28,29,31);3*1H
InChIKeyPQINDCFHNOBAQE-UHFFFAOYSA-N
MW587.06 g/mol
LogP6.60
Rot. Bonds9

About N-cyclopropyl-2-[5-methyl-2-[3-(3-propan-2-ylpyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride

N-cyclopropyl-2-[5-methyl-2-[3-(3-propan-2-ylpyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride (PubChem CID 68858802) has the molecular formula C27H38Cl3N5OS and a molecular weight of 587.06 g/mol. Its IUPAC name is N-cyclopropyl-2-[5-methyl-2-[3-(3-propan-2-ylpyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride.

Molecular Properties

Compound NameN-cyclopropyl-2-[5-methyl-2-[3-(3-propan-2-ylpyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride
PubChem CID68858802
Molecular FormulaC27H38Cl3N5OS
Molecular Weight587.06 g/mol
Exact Mass585.19
IUPAC NameN-cyclopropyl-2-[5-methyl-2-[3-(3-propan-2-ylpyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride
SMILESCc1cnc(NCCCN2CCC(C(C)C)C2)nc1-c1cc2c(C(=O)NC3CC3)cccc2s1.Cl.Cl.Cl
InChIInChI=1S/C27H35N5OS.3ClH/c1-17(2)19-10-13-32(16-19)12-5-11-28-27-29-15-18(3)25(31-27)24-14-22-21(6-4-7-23(22)34-24)26(33)30-20-8-9-20;;;/h4,6-7,14-15,17,19-20H,5,8-13,16H2,1-3H3,(H,30,33)(H,28,29,31);3*1H
InChIKeyPQINDCFHNOBAQE-UHFFFAOYSA-N
XLogP6.60
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.06
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-propan-2-ylpyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride?
The IUPAC name of N-cyclopropyl-2-[5-methyl-2-[3-(3-propan-2-ylpyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride (CID 68858802) is N-cyclopropyl-2-[5-methyl-2-[3-(3-propan-2-ylpyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride.
What is the SMILES notation for N-cyclopropyl-2-[5-methyl-2-[3-(3-propan-2-ylpyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride?
The canonical SMILES for N-cyclopropyl-2-[5-methyl-2-[3-(3-propan-2-ylpyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride is Cc1cnc(NCCCN2CCC(C(C)C)C2)nc1-c1cc2c(C(=O)NC3CC3)cccc2s1.Cl.Cl.Cl.
What is the InChIKey of N-cyclopropyl-2-[5-methyl-2-[3-(3-propan-2-ylpyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride?
The InChIKey is PQINDCFHNOBAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5OS.3ClH/c1-17(2)19-10-13-32(16-19)12-5-11-28-27-29-15-18(3)25(31-27)24-14-22-21(6-4-7-23(22)34-24)26(33)30-20-8-9-20;;;/h4,6-7,14-15,17,19-20H,5,8-13,16H2,1-3H3,(H,30,33)(H,28,29,31);3*1H.
What are the key properties of N-cyclopropyl-2-[5-methyl-2-[3-(3-propan-2-ylpyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride?
N-cyclopropyl-2-[5-methyl-2-[3-(3-propan-2-ylpyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride has a molecular weight of 587.06 g/mol, XLogP of 6.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[5-methyl-2-[3-(3-propan-2-ylpyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride is sourced from PubChem (CID 68858802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).