4-(5-methyl-1-benzothiophen-2-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C27H28N6S — CID 71019257

IUPAC4-(5-methyl-1-benzothiophen-2-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1ccc2sc(-c3nc(Nc4ccc(CN5CCN(C)CC5)cc4)nc4[nH]ccc34)cc2c1
InChIInChI=1S/C27H28N6S/c1-18-3-8-23-20(15-18)16-24(34-23)25-22-9-10-28-26(22)31-27(30-25)29-21-6-4-19(5-7-21)17-33-13-11-32(2)12-14-33/h3-10,15-16H,11-14,17H2,1-2H3,(H2,28,29,30,31)
InChIKeyIZBCCIASUVYJJQ-UHFFFAOYSA-N
MW468.63 g/mol
LogP5.64
Rot. Bonds5

About 4-(5-methyl-1-benzothiophen-2-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

4-(5-methyl-1-benzothiophen-2-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 71019257) has the molecular formula C27H28N6S and a molecular weight of 468.63 g/mol. Its IUPAC name is 4-(5-methyl-1-benzothiophen-2-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(5-methyl-1-benzothiophen-2-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID71019257
Molecular FormulaC27H28N6S
Molecular Weight468.63 g/mol
Exact Mass468.21
IUPAC Name4-(5-methyl-1-benzothiophen-2-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1ccc2sc(-c3nc(Nc4ccc(CN5CCN(C)CC5)cc4)nc4[nH]ccc34)cc2c1
InChIInChI=1S/C27H28N6S/c1-18-3-8-23-20(15-18)16-24(34-23)25-22-9-10-28-26(22)31-27(30-25)29-21-6-4-19(5-7-21)17-33-13-11-32(2)12-14-33/h3-10,15-16H,11-14,17H2,1-2H3,(H2,28,29,30,31)
InChIKeyIZBCCIASUVYJJQ-UHFFFAOYSA-N
XLogP5.64
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1-benzothiophen-2-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-(5-methyl-1-benzothiophen-2-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 71019257) is 4-(5-methyl-1-benzothiophen-2-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-(5-methyl-1-benzothiophen-2-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-(5-methyl-1-benzothiophen-2-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is Cc1ccc2sc(-c3nc(Nc4ccc(CN5CCN(C)CC5)cc4)nc4[nH]ccc34)cc2c1.
What is the InChIKey of 4-(5-methyl-1-benzothiophen-2-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is IZBCCIASUVYJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6S/c1-18-3-8-23-20(15-18)16-24(34-23)25-22-9-10-28-26(22)31-27(30-25)29-21-6-4-19(5-7-21)17-33-13-11-32(2)12-14-33/h3-10,15-16H,11-14,17H2,1-2H3,(H2,28,29,30,31).
What are the key properties of 4-(5-methyl-1-benzothiophen-2-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
4-(5-methyl-1-benzothiophen-2-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 468.63 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1-benzothiophen-2-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 71019257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).