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

C25H25N7 — CID 166072360

IUPAC4-indol-1-yl-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3nc(-n4ccc5ccccc54)c4cc[nH]c4n3)cc2)CC1
InChIInChI=1S/C25H25N7/c1-30-14-16-31(17-15-30)20-8-6-19(7-9-20)27-25-28-23-21(10-12-26-23)24(29-25)32-13-11-18-4-2-3-5-22(18)32/h2-13H,14-17H2,1H3,(H2,26,27,28,29)
InChIKeyBVHMZCPRKKBCOA-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.40
Rot. Bonds4

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

4-indol-1-yl-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 166072360) has the molecular formula C25H25N7 and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-indol-1-yl-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-indol-1-yl-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID166072360
Molecular FormulaC25H25N7
Molecular Weight423.52 g/mol
Exact Mass423.22
IUPAC Name4-indol-1-yl-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3nc(-n4ccc5ccccc54)c4cc[nH]c4n3)cc2)CC1
InChIInChI=1S/C25H25N7/c1-30-14-16-31(17-15-30)20-8-6-19(7-9-20)27-25-28-23-21(10-12-26-23)24(29-25)32-13-11-18-4-2-3-5-22(18)32/h2-13H,14-17H2,1H3,(H2,26,27,28,29)
InChIKeyBVHMZCPRKKBCOA-UHFFFAOYSA-N
XLogP4.40
TPSA65.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-indol-1-yl-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-indol-1-yl-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 166072360) is 4-indol-1-yl-N-[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-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-indol-1-yl-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is CN1CCN(c2ccc(Nc3nc(-n4ccc5ccccc54)c4cc[nH]c4n3)cc2)CC1.
What is the InChIKey of 4-indol-1-yl-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is BVHMZCPRKKBCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7/c1-30-14-16-31(17-15-30)20-8-6-19(7-9-20)27-25-28-23-21(10-12-26-23)24(29-25)32-13-11-18-4-2-3-5-22(18)32/h2-13H,14-17H2,1H3,(H2,26,27,28,29).
What are the key properties of 4-indol-1-yl-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
4-indol-1-yl-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 423.52 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-indol-1-yl-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 166072360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).