4-(1-benzothiophen-2-yl)-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C25H20N6S — CID 25260744

IUPAC4-(1-benzothiophen-2-yl)-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1nccn1Cc1ccc(Nc2nc(-c3cc4ccccc4s3)c3cc[nH]c3n2)cc1
InChIInChI=1S/C25H20N6S/c1-16-26-12-13-31(16)15-17-6-8-19(9-7-17)28-25-29-23(20-10-11-27-24(20)30-25)22-14-18-4-2-3-5-21(18)32-22/h2-14H,15H2,1H3,(H2,27,28,29,30)
InChIKeyZKLIIXYDSAGUOP-UHFFFAOYSA-N
MW436.54 g/mol
LogP6.14
Rot. Bonds5

About 4-(1-benzothiophen-2-yl)-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

4-(1-benzothiophen-2-yl)-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 25260744) has the molecular formula C25H20N6S and a molecular weight of 436.54 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-yl)-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1-benzothiophen-2-yl)-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID25260744
Molecular FormulaC25H20N6S
Molecular Weight436.54 g/mol
Exact Mass436.15
IUPAC Name4-(1-benzothiophen-2-yl)-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1nccn1Cc1ccc(Nc2nc(-c3cc4ccccc4s3)c3cc[nH]c3n2)cc1
InChIInChI=1S/C25H20N6S/c1-16-26-12-13-31(16)15-17-6-8-19(9-7-17)28-25-29-23(20-10-11-27-24(20)30-25)22-14-18-4-2-3-5-21(18)32-22/h2-14H,15H2,1H3,(H2,27,28,29,30)
InChIKeyZKLIIXYDSAGUOP-UHFFFAOYSA-N
XLogP6.14
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.54
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-yl)-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-(1-benzothiophen-2-yl)-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 25260744) is 4-(1-benzothiophen-2-yl)-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-(1-benzothiophen-2-yl)-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-(1-benzothiophen-2-yl)-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is Cc1nccn1Cc1ccc(Nc2nc(-c3cc4ccccc4s3)c3cc[nH]c3n2)cc1.
What is the InChIKey of 4-(1-benzothiophen-2-yl)-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is ZKLIIXYDSAGUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6S/c1-16-26-12-13-31(16)15-17-6-8-19(9-7-17)28-25-29-23(20-10-11-27-24(20)30-25)22-14-18-4-2-3-5-21(18)32-22/h2-14H,15H2,1H3,(H2,27,28,29,30).
What are the key properties of 4-(1-benzothiophen-2-yl)-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
4-(1-benzothiophen-2-yl)-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 436.54 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-yl)-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 25260744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).