5-(1H-indol-5-ylmethyl)-2-N-[2-[5-(2-morpholin-4-ylethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine

C29H33N7O2 — CID 67470616

IUPAC5-(1H-indol-5-ylmethyl)-2-N-[2-[5-(2-morpholin-4-ylethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine
SMILESNc1nc(NCCc2c[nH]c3ccc(OCCN4CCOCC4)cc23)ncc1Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C29H33N7O2/c30-28-23(16-20-1-3-26-21(15-20)5-7-31-26)19-34-29(35-28)32-8-6-22-18-33-27-4-2-24(17-25(22)27)38-14-11-36-9-12-37-13-10-36/h1-5,7,15,17-19,31,33H,6,8-14,16H2,(H3,30,32,34,35)
InChIKeyPLDMZNVMYYGISF-UHFFFAOYSA-N
MW511.63 g/mol
LogP3.98
Rot. Bonds10

About 5-(1H-indol-5-ylmethyl)-2-N-[2-[5-(2-morpholin-4-ylethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine

5-(1H-indol-5-ylmethyl)-2-N-[2-[5-(2-morpholin-4-ylethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine (PubChem CID 67470616) has the molecular formula C29H33N7O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is 5-(1H-indol-5-ylmethyl)-2-N-[2-[5-(2-morpholin-4-ylethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(1H-indol-5-ylmethyl)-2-N-[2-[5-(2-morpholin-4-ylethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine
PubChem CID67470616
Molecular FormulaC29H33N7O2
Molecular Weight511.63 g/mol
Exact Mass511.27
IUPAC Name5-(1H-indol-5-ylmethyl)-2-N-[2-[5-(2-morpholin-4-ylethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine
SMILESNc1nc(NCCc2c[nH]c3ccc(OCCN4CCOCC4)cc23)ncc1Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C29H33N7O2/c30-28-23(16-20-1-3-26-21(15-20)5-7-31-26)19-34-29(35-28)32-8-6-22-18-33-27-4-2-24(17-25(22)27)38-14-11-36-9-12-37-13-10-36/h1-5,7,15,17-19,31,33H,6,8-14,16H2,(H3,30,32,34,35)
InChIKeyPLDMZNVMYYGISF-UHFFFAOYSA-N
XLogP3.98
TPSA117.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-indol-5-ylmethyl)-2-N-[2-[5-(2-morpholin-4-ylethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-(1H-indol-5-ylmethyl)-2-N-[2-[5-(2-morpholin-4-ylethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine (CID 67470616) is 5-(1H-indol-5-ylmethyl)-2-N-[2-[5-(2-morpholin-4-ylethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(1H-indol-5-ylmethyl)-2-N-[2-[5-(2-morpholin-4-ylethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-(1H-indol-5-ylmethyl)-2-N-[2-[5-(2-morpholin-4-ylethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine is Nc1nc(NCCc2c[nH]c3ccc(OCCN4CCOCC4)cc23)ncc1Cc1ccc2[nH]ccc2c1.
What is the InChIKey of 5-(1H-indol-5-ylmethyl)-2-N-[2-[5-(2-morpholin-4-ylethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine?
The InChIKey is PLDMZNVMYYGISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O2/c30-28-23(16-20-1-3-26-21(15-20)5-7-31-26)19-34-29(35-28)32-8-6-22-18-33-27-4-2-24(17-25(22)27)38-14-11-36-9-12-37-13-10-36/h1-5,7,15,17-19,31,33H,6,8-14,16H2,(H3,30,32,34,35).
What are the key properties of 5-(1H-indol-5-ylmethyl)-2-N-[2-[5-(2-morpholin-4-ylethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine?
5-(1H-indol-5-ylmethyl)-2-N-[2-[5-(2-morpholin-4-ylethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine has a molecular weight of 511.63 g/mol, XLogP of 3.98, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-indol-5-ylmethyl)-2-N-[2-[5-(2-morpholin-4-ylethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 67470616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).