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

C25H29N7O — CID 145496884

IUPAC4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(2-piperazin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
SMILESCc1cc2cc(Nc3ccnc(Nc4cccc(OCCN5CCNCC5)c4)n3)ccc2[nH]1
InChIInChI=1S/C25H29N7O/c1-18-15-19-16-21(5-6-23(19)28-18)29-24-7-8-27-25(31-24)30-20-3-2-4-22(17-20)33-14-13-32-11-9-26-10-12-32/h2-8,15-17,26,28H,9-14H2,1H3,(H2,27,29,30,31)
InChIKeyMFXZJMAPTRXSLL-UHFFFAOYSA-N
MW443.56 g/mol
LogP4.04
Rot. Bonds8

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

4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(2-piperazin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 145496884) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(2-piperazin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(2-piperazin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
PubChem CID145496884
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(2-piperazin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
SMILESCc1cc2cc(Nc3ccnc(Nc4cccc(OCCN5CCNCC5)c4)n3)ccc2[nH]1
InChIInChI=1S/C25H29N7O/c1-18-15-19-16-21(5-6-23(19)28-18)29-24-7-8-27-25(31-24)30-20-3-2-4-22(17-20)33-14-13-32-11-9-26-10-12-32/h2-8,15-17,26,28H,9-14H2,1H3,(H2,27,29,30,31)
InChIKeyMFXZJMAPTRXSLL-UHFFFAOYSA-N
XLogP4.04
TPSA90.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]pyrimidine-2,4-diamine
CID 145496898
4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(1-sulfanylpiperidin-4-yl)oxyphenyl]pyrimidine-2,4-diamine
CID 145496907
2-N-(3,5-dimethylphenyl)-4-N-(2-methyl-1H-indol-5-yl)pyrimidine-2,4-diamine
CID 25104267
methyl 2-[4-[[4-[(2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]acetate
CID 25104262
2-N-(3-methylphenyl)-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine
CID 91217991
2-N-(1H-indol-4-yl)-4-N-(2-methyl-1H-indol-5-yl)pyrimidine-2,4-diamine
CID 25103278
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine
CID 59823290
N-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-amine
CID 68650109
5-methyl-N-[4-(2-piperazin-1-ylethoxy)phenyl]pyrimidin-2-amine
CID 175907010
4-(furan-2-yl)-N-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-amine
CID 14722198
N-(2-methyl-1H-indol-5-yl)-5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carboxamide;2-methyl-5-(2-pyrrolidin-1-ylethoxy)-1H-indole
CID 159741679
4-[2-(5-methoxy-3-pyridinyl)-1H-imidazol-5-yl]-N-[3-(3-piperazin-1-ylpropoxy)phenyl]pyrimidin-2-amine
CID 59698640

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(2-piperazin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(2-piperazin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine (CID 145496884) is 4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(2-piperazin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(2-piperazin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(2-piperazin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine is Cc1cc2cc(Nc3ccnc(Nc4cccc(OCCN5CCNCC5)c4)n3)ccc2[nH]1.
What is the InChIKey of 4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(2-piperazin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?
The InChIKey is MFXZJMAPTRXSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O/c1-18-15-19-16-21(5-6-23(19)28-18)29-24-7-8-27-25(31-24)30-20-3-2-4-22(17-20)33-14-13-32-11-9-26-10-12-32/h2-8,15-17,26,28H,9-14H2,1H3,(H2,27,29,30,31).
What are the key properties of 4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(2-piperazin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?
4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(2-piperazin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 443.56 g/mol, XLogP of 4.04, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(2-piperazin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 145496884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).