4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

C23H25N7 — CID 171349914

IUPAC4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3nccc(Nc4ccc5[nH]ccc5c4)n3)cc2)CC1
InChIInChI=1S/C23H25N7/c1-29-12-14-30(15-13-29)20-5-2-18(3-6-20)27-23-25-11-9-22(28-23)26-19-4-7-21-17(16-19)8-10-24-21/h2-11,16,24H,12-15H2,1H3,(H2,25,26,27,28)
InChIKeyUZEBBZIOFFFKAG-UHFFFAOYSA-N
MW399.50 g/mol
LogP4.20
Rot. Bonds5

About 4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 171349914) has the molecular formula C23H25N7 and a molecular weight of 399.50 g/mol. Its IUPAC name is 4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID171349914
Molecular FormulaC23H25N7
Molecular Weight399.50 g/mol
Exact Mass399.22
IUPAC Name4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3nccc(Nc4ccc5[nH]ccc5c4)n3)cc2)CC1
InChIInChI=1S/C23H25N7/c1-29-12-14-30(15-13-29)20-5-2-18(3-6-20)27-23-25-11-9-22(28-23)26-19-4-7-21-17(16-19)8-10-24-21/h2-11,16,24H,12-15H2,1H3,(H2,25,26,27,28)
InChIKeyUZEBBZIOFFFKAG-UHFFFAOYSA-N
XLogP4.20
TPSA72.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 54.20
H-Bond Donors ≤ 53
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-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 171349914) is 4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is CN1CCN(c2ccc(Nc3nccc(Nc4ccc5[nH]ccc5c4)n3)cc2)CC1.
What is the InChIKey of 4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is UZEBBZIOFFFKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7/c1-29-12-14-30(15-13-29)20-5-2-18(3-6-20)27-23-25-11-9-22(28-23)26-19-4-7-21-17(16-19)8-10-24-21/h2-11,16,24H,12-15H2,1H3,(H2,25,26,27,28).
What are the key properties of 4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 399.50 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 171349914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).