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

C24H27N7 — CID 141481847

IUPAC4-N-(1H-indol-5-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc2[nH]ccc2c1
InChIInChI=1S/C24H27N7/c1-17-16-26-24(29-23(17)27-20-5-8-22-18(15-20)9-10-25-22)28-19-3-6-21(7-4-19)31-13-11-30(2)12-14-31/h3-10,15-16,25H,11-14H2,1-2H3,(H2,26,27,28,29)
InChIKeyKSNKJPLSSXSINE-UHFFFAOYSA-N
MW413.53 g/mol
LogP4.51
Rot. Bonds5

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

4-N-(1H-indol-5-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 141481847) has the molecular formula C24H27N7 and a molecular weight of 413.53 g/mol. Its IUPAC name is 4-N-(1H-indol-5-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-indol-5-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID141481847
Molecular FormulaC24H27N7
Molecular Weight413.53 g/mol
Exact Mass413.23
IUPAC Name4-N-(1H-indol-5-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc2[nH]ccc2c1
InChIInChI=1S/C24H27N7/c1-17-16-26-24(29-23(17)27-20-5-8-22-18(15-20)9-10-25-22)28-19-3-6-21(7-4-19)31-13-11-30(2)12-14-31/h3-10,15-16,25H,11-14H2,1-2H3,(H2,26,27,28,29)
InChIKeyKSNKJPLSSXSINE-UHFFFAOYSA-N
XLogP4.51
TPSA72.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.51
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)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-indol-5-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 141481847) is 4-N-(1H-indol-5-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1H-indol-5-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-indol-5-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc2[nH]ccc2c1.
What is the InChIKey of 4-N-(1H-indol-5-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is KSNKJPLSSXSINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7/c1-17-16-26-24(29-23(17)27-20-5-8-22-18(15-20)9-10-25-22)28-19-3-6-21(7-4-19)31-13-11-30(2)12-14-31/h3-10,15-16,25H,11-14H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 4-N-(1H-indol-5-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
4-N-(1H-indol-5-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 413.53 g/mol, XLogP of 4.51, 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)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 141481847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).