3-[2-[[4-[(1-methylindol-4-yl)amino]pyrimidin-2-yl]amino]ethyl]-1H-indol-5-ol

C23H22N6O — CID 66549489

IUPAC3-[2-[[4-[(1-methylindol-4-yl)amino]pyrimidin-2-yl]amino]ethyl]-1H-indol-5-ol
SMILESCn1ccc2c(Nc3ccnc(NCCc4c[nH]c5ccc(O)cc45)n3)cccc21
InChIInChI=1S/C23H22N6O/c1-29-12-9-17-20(3-2-4-21(17)29)27-22-8-11-25-23(28-22)24-10-7-15-14-26-19-6-5-16(30)13-18(15)19/h2-6,8-9,11-14,26,30H,7,10H2,1H3,(H2,24,25,27,28)
InChIKeyJIWSBURJGQCQOK-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.55
Rot. Bonds6

About 3-[2-[[4-[(1-methylindol-4-yl)amino]pyrimidin-2-yl]amino]ethyl]-1H-indol-5-ol

3-[2-[[4-[(1-methylindol-4-yl)amino]pyrimidin-2-yl]amino]ethyl]-1H-indol-5-ol (PubChem CID 66549489) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 3-[2-[[4-[(1-methylindol-4-yl)amino]pyrimidin-2-yl]amino]ethyl]-1H-indol-5-ol.

Molecular Properties

Compound Name3-[2-[[4-[(1-methylindol-4-yl)amino]pyrimidin-2-yl]amino]ethyl]-1H-indol-5-ol
PubChem CID66549489
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name3-[2-[[4-[(1-methylindol-4-yl)amino]pyrimidin-2-yl]amino]ethyl]-1H-indol-5-ol
SMILESCn1ccc2c(Nc3ccnc(NCCc4c[nH]c5ccc(O)cc45)n3)cccc21
InChIInChI=1S/C23H22N6O/c1-29-12-9-17-20(3-2-4-21(17)29)27-22-8-11-25-23(28-22)24-10-7-15-14-26-19-6-5-16(30)13-18(15)19/h2-6,8-9,11-14,26,30H,7,10H2,1H3,(H2,24,25,27,28)
InChIKeyJIWSBURJGQCQOK-UHFFFAOYSA-N
XLogP4.55
TPSA90.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[(1-methylindol-4-yl)amino]pyrimidin-2-yl]amino]ethyl]-1H-indol-5-ol?
The IUPAC name of 3-[2-[[4-[(1-methylindol-4-yl)amino]pyrimidin-2-yl]amino]ethyl]-1H-indol-5-ol (CID 66549489) is 3-[2-[[4-[(1-methylindol-4-yl)amino]pyrimidin-2-yl]amino]ethyl]-1H-indol-5-ol.
What is the SMILES notation for 3-[2-[[4-[(1-methylindol-4-yl)amino]pyrimidin-2-yl]amino]ethyl]-1H-indol-5-ol?
The canonical SMILES for 3-[2-[[4-[(1-methylindol-4-yl)amino]pyrimidin-2-yl]amino]ethyl]-1H-indol-5-ol is Cn1ccc2c(Nc3ccnc(NCCc4c[nH]c5ccc(O)cc45)n3)cccc21.
What is the InChIKey of 3-[2-[[4-[(1-methylindol-4-yl)amino]pyrimidin-2-yl]amino]ethyl]-1H-indol-5-ol?
The InChIKey is JIWSBURJGQCQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c1-29-12-9-17-20(3-2-4-21(17)29)27-22-8-11-25-23(28-22)24-10-7-15-14-26-19-6-5-16(30)13-18(15)19/h2-6,8-9,11-14,26,30H,7,10H2,1H3,(H2,24,25,27,28).
What are the key properties of 3-[2-[[4-[(1-methylindol-4-yl)amino]pyrimidin-2-yl]amino]ethyl]-1H-indol-5-ol?
3-[2-[[4-[(1-methylindol-4-yl)amino]pyrimidin-2-yl]amino]ethyl]-1H-indol-5-ol has a molecular weight of 398.47 g/mol, XLogP of 4.55, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[(1-methylindol-4-yl)amino]pyrimidin-2-yl]amino]ethyl]-1H-indol-5-ol is sourced from PubChem (CID 66549489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).