4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]pyrimidine-2,4-diamine

C25H28N6S — CID 145496898

IUPAC4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cc2cc(Nc3ccnc(Nc4cccc(SCCN5CCCC5)c4)n3)ccc2[nH]1
InChIInChI=1S/C25H28N6S/c1-18-15-19-16-21(7-8-23(19)27-18)28-24-9-10-26-25(30-24)29-20-5-4-6-22(17-20)32-14-13-31-11-2-3-12-31/h4-10,15-17,27H,2-3,11-14H2,1H3,(H2,26,28,29,30)
InChIKeySFKIHLMURIWPNC-UHFFFAOYSA-N
MW444.61 g/mol
LogP5.94
Rot. Bonds8

About 4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]pyrimidine-2,4-diamine

4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 145496898) has the molecular formula C25H28N6S and a molecular weight of 444.61 g/mol. Its IUPAC name is 4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]pyrimidine-2,4-diamine
PubChem CID145496898
Molecular FormulaC25H28N6S
Molecular Weight444.61 g/mol
Exact Mass444.21
IUPAC Name4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cc2cc(Nc3ccnc(Nc4cccc(SCCN5CCCC5)c4)n3)ccc2[nH]1
InChIInChI=1S/C25H28N6S/c1-18-15-19-16-21(7-8-23(19)27-18)28-24-9-10-26-25(30-24)29-20-5-4-6-22(17-20)32-14-13-31-11-2-3-12-31/h4-10,15-17,27H,2-3,11-14H2,1H3,(H2,26,28,29,30)
InChIKeySFKIHLMURIWPNC-UHFFFAOYSA-N
XLogP5.94
TPSA68.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.61
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(2-piperazin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 145496884
2-N-(3,5-dimethylphenyl)-4-N-(2-methyl-1H-indol-5-yl)pyrimidine-2,4-diamine
CID 25104267
4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(1-sulfanylpiperidin-4-yl)oxyphenyl]pyrimidine-2,4-diamine
CID 145496907
2-N-(1H-indol-4-yl)-4-N-(2-methyl-1H-indol-5-yl)pyrimidine-2,4-diamine
CID 25103278
methyl 2-[4-[[4-[(2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]acetate
CID 25104262
4-N-(2-methyl-1H-indol-5-yl)-2-N-[2-(5-methyl-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 66551304
2-N-[4-hydroperoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-4-N-[2-(1H-indol-2-yl)ethyl]pyrimidine-2,4-diamine
CID 146554173
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine
CID 59823290
6,8-dimethyl-7-[2-[(2-methyl-1H-indol-5-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 16666436
2-N-(3-methylphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901921
2-[1-[[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]ethanol
CID 59823282
2-N-(4-bromophenyl)-4-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112901881

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]pyrimidine-2,4-diamine (CID 145496898) is 4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]pyrimidine-2,4-diamine is Cc1cc2cc(Nc3ccnc(Nc4cccc(SCCN5CCCC5)c4)n3)ccc2[nH]1.
What is the InChIKey of 4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is SFKIHLMURIWPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6S/c1-18-15-19-16-21(7-8-23(19)27-18)28-24-9-10-26-25(30-24)29-20-5-4-6-22(17-20)32-14-13-31-11-2-3-12-31/h4-10,15-17,27H,2-3,11-14H2,1H3,(H2,26,28,29,30).
What are the key properties of 4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]pyrimidine-2,4-diamine?
4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 444.61 g/mol, XLogP of 5.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 145496898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).