N-[2-methyl-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C26H25N5O2S — CID 24968331

IUPACN-[2-methyl-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cc(Nc2ccncn2)c(=O)n(C)c1
InChIInChI=1S/C26H25N5O2S/c1-16-19(18-12-21(26(33)31(2)14-18)29-24-10-11-27-15-28-24)7-5-8-20(16)30-25(32)23-13-17-6-3-4-9-22(17)34-23/h5,7-8,10-15H,3-4,6,9H2,1-2H3,(H,30,32)(H,27,28,29)
InChIKeyZPIURQYOZQFOCU-UHFFFAOYSA-N
MW471.59 g/mol
LogP5.09
Rot. Bonds5

About N-[2-methyl-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[2-methyl-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 24968331) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is N-[2-methyl-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID24968331
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC NameN-[2-methyl-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cc(Nc2ccncn2)c(=O)n(C)c1
InChIInChI=1S/C26H25N5O2S/c1-16-19(18-12-21(26(33)31(2)14-18)29-24-10-11-27-15-28-24)7-5-8-20(16)30-25(32)23-13-17-6-3-4-9-22(17)34-23/h5,7-8,10-15H,3-4,6,9H2,1-2H3,(H,30,32)(H,27,28,29)
InChIKeyZPIURQYOZQFOCU-UHFFFAOYSA-N
XLogP5.09
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.59
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-methyl-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 24968331) is N-[2-methyl-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-methyl-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-methyl-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cc(Nc2ccncn2)c(=O)n(C)c1.
What is the InChIKey of N-[2-methyl-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is ZPIURQYOZQFOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-16-19(18-12-21(26(33)31(2)14-18)29-24-10-11-27-15-28-24)7-5-8-20(16)30-25(32)23-13-17-6-3-4-9-22(17)34-23/h5,7-8,10-15H,3-4,6,9H2,1-2H3,(H,30,32)(H,27,28,29).
What are the key properties of N-[2-methyl-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[2-methyl-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 471.59 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24968331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).