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

C26H27N7O — CID 166072359

IUPAC4-indol-1-yl-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1nc(-n2ccc3ccccc32)c2cc[nH]c2n1
InChIInChI=1S/C26H27N7O/c1-31-13-15-32(16-14-31)19-7-8-21(23(17-19)34-2)28-26-29-24-20(9-11-27-24)25(30-26)33-12-10-18-5-3-4-6-22(18)33/h3-12,17H,13-16H2,1-2H3,(H2,27,28,29,30)
InChIKeyVEMWMGUQXCHQTF-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.41
Rot. Bonds5

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

4-indol-1-yl-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 166072359) has the molecular formula C26H27N7O and a molecular weight of 453.55 g/mol. Its IUPAC name is 4-indol-1-yl-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-indol-1-yl-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID166072359
Molecular FormulaC26H27N7O
Molecular Weight453.55 g/mol
Exact Mass453.23
IUPAC Name4-indol-1-yl-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1nc(-n2ccc3ccccc32)c2cc[nH]c2n1
InChIInChI=1S/C26H27N7O/c1-31-13-15-32(16-14-31)19-7-8-21(23(17-19)34-2)28-26-29-24-20(9-11-27-24)25(30-26)33-12-10-18-5-3-4-6-22(18)33/h3-12,17H,13-16H2,1-2H3,(H2,27,28,29,30)
InChIKeyVEMWMGUQXCHQTF-UHFFFAOYSA-N
XLogP4.41
TPSA74.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-indol-1-yl-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-indol-1-yl-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 166072359) is 4-indol-1-yl-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-indol-1-yl-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-indol-1-yl-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is COc1cc(N2CCN(C)CC2)ccc1Nc1nc(-n2ccc3ccccc32)c2cc[nH]c2n1.
What is the InChIKey of 4-indol-1-yl-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is VEMWMGUQXCHQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O/c1-31-13-15-32(16-14-31)19-7-8-21(23(17-19)34-2)28-26-29-24-20(9-11-27-24)25(30-26)33-12-10-18-5-3-4-6-22(18)33/h3-12,17H,13-16H2,1-2H3,(H2,27,28,29,30).
What are the key properties of 4-indol-1-yl-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
4-indol-1-yl-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 453.55 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-indol-1-yl-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 166072359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).