6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide

C26H30N8OS — CID 59758114

IUPAC6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide
SMILESCc1cc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc3cc(C(=O)NCCN4CCCC4)sc3c2)n1
InChIInChI=1S/C26H30N8OS/c1-16-12-23(30-24-15-20(32-33-24)17-4-5-17)31-26(28-16)29-19-7-6-18-13-22(36-21(18)14-19)25(35)27-8-11-34-9-2-3-10-34/h6-7,12-15,17H,2-5,8-11H2,1H3,(H,27,35)(H3,28,29,30,31,32,33)
InChIKeyGMLNXXKDPOBYPP-UHFFFAOYSA-N
MW502.65 g/mol
LogP4.91
Rot. Bonds9

About 6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide

6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide (PubChem CID 59758114) has the molecular formula C26H30N8OS and a molecular weight of 502.65 g/mol. Its IUPAC name is 6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide
PubChem CID59758114
Molecular FormulaC26H30N8OS
Molecular Weight502.65 g/mol
Exact Mass502.23
IUPAC Name6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide
SMILESCc1cc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc3cc(C(=O)NCCN4CCCC4)sc3c2)n1
InChIInChI=1S/C26H30N8OS/c1-16-12-23(30-24-15-20(32-33-24)17-4-5-17)31-26(28-16)29-19-7-6-18-13-22(36-21(18)14-19)25(35)27-8-11-34-9-2-3-10-34/h6-7,12-15,17H,2-5,8-11H2,1H3,(H,27,35)(H3,28,29,30,31,32,33)
InChIKeyGMLNXXKDPOBYPP-UHFFFAOYSA-N
XLogP4.91
TPSA110.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.65
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide (CID 59758114) is 6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide is Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc3cc(C(=O)NCCN4CCCC4)sc3c2)n1.
What is the InChIKey of 6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is GMLNXXKDPOBYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8OS/c1-16-12-23(30-24-15-20(32-33-24)17-4-5-17)31-26(28-16)29-19-7-6-18-13-22(36-21(18)14-19)25(35)27-8-11-34-9-2-3-10-34/h6-7,12-15,17H,2-5,8-11H2,1H3,(H,27,35)(H3,28,29,30,31,32,33).
What are the key properties of 6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide?
6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 502.65 g/mol, XLogP of 4.91, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 59758114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).