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

C29H33N7O2 — CID 54755713

IUPAC4-N-(1H-indol-5-ylmethyl)-2-N-[2-[5-(2-morpholin-4-ylethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine
SMILESc1cc(NCc2ccc3[nH]ccc3c2)nc(NCCc2c[nH]c3ccc(OCCN4CCOCC4)cc23)n1
InChIInChI=1S/C29H33N7O2/c1-3-26-22(5-8-30-26)17-21(1)19-34-28-7-10-32-29(35-28)31-9-6-23-20-33-27-4-2-24(18-25(23)27)38-16-13-36-11-14-37-15-12-36/h1-5,7-8,10,17-18,20,30,33H,6,9,11-16,19H2,(H2,31,32,34,35)
InChIKeyOWZWFSXGDYBABM-UHFFFAOYSA-N
MW511.63 g/mol
LogP4.42
Rot. Bonds11

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

4-N-(1H-indol-5-ylmethyl)-2-N-[2-[5-(2-morpholin-4-ylethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine (PubChem CID 54755713) has the molecular formula C29H33N7O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is 4-N-(1H-indol-5-ylmethyl)-2-N-[2-[5-(2-morpholin-4-ylethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-indol-5-ylmethyl)-2-N-[2-[5-(2-morpholin-4-ylethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine
PubChem CID54755713
Molecular FormulaC29H33N7O2
Molecular Weight511.63 g/mol
Exact Mass511.27
IUPAC Name4-N-(1H-indol-5-ylmethyl)-2-N-[2-[5-(2-morpholin-4-ylethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine
SMILESc1cc(NCc2ccc3[nH]ccc3c2)nc(NCCc2c[nH]c3ccc(OCCN4CCOCC4)cc23)n1
InChIInChI=1S/C29H33N7O2/c1-3-26-22(5-8-30-26)17-21(1)19-34-28-7-10-32-29(35-28)31-9-6-23-20-33-27-4-2-24(18-25(23)27)38-16-13-36-11-14-37-15-12-36/h1-5,7-8,10,17-18,20,30,33H,6,9,11-16,19H2,(H2,31,32,34,35)
InChIKeyOWZWFSXGDYBABM-UHFFFAOYSA-N
XLogP4.42
TPSA103.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(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 4-N-(1H-indol-5-ylmethyl)-2-N-[2-[5-(2-morpholin-4-ylethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine (CID 54755713) is 4-N-(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 4-N-(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 4-N-(1H-indol-5-ylmethyl)-2-N-[2-[5-(2-morpholin-4-ylethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine is c1cc(NCc2ccc3[nH]ccc3c2)nc(NCCc2c[nH]c3ccc(OCCN4CCOCC4)cc23)n1.
What is the InChIKey of 4-N-(1H-indol-5-ylmethyl)-2-N-[2-[5-(2-morpholin-4-ylethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine?
The InChIKey is OWZWFSXGDYBABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O2/c1-3-26-22(5-8-30-26)17-21(1)19-34-28-7-10-32-29(35-28)31-9-6-23-20-33-27-4-2-24(18-25(23)27)38-16-13-36-11-14-37-15-12-36/h1-5,7-8,10,17-18,20,30,33H,6,9,11-16,19H2,(H2,31,32,34,35).
What are the key properties of 4-N-(1H-indol-5-ylmethyl)-2-N-[2-[5-(2-morpholin-4-ylethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine?
4-N-(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 4.42, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(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 54755713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).