2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indol-4-yl)pyrimidine-2,4-diamine

C26H29N7O2 — CID 52946955

IUPAC2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indol-4-yl)pyrimidine-2,4-diamine
SMILESc1cc(Nc2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c2cc[nH]c2c1
InChIInChI=1S/C26H29N7O2/c1-2-23-22(4-6-27-23)24(3-1)30-25-5-7-28-26(31-25)29-19-16-20(32-8-12-34-13-9-32)18-21(17-19)33-10-14-35-15-11-33/h1-7,16-18,27H,8-15H2,(H2,28,29,30,31)
InChIKeyWZSPEUXTQGLMHA-UHFFFAOYSA-N
MW471.57 g/mol
LogP4.12
Rot. Bonds6

About 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indol-4-yl)pyrimidine-2,4-diamine

2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indol-4-yl)pyrimidine-2,4-diamine (PubChem CID 52946955) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indol-4-yl)pyrimidine-2,4-diamine
PubChem CID52946955
Molecular FormulaC26H29N7O2
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC Name2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indol-4-yl)pyrimidine-2,4-diamine
SMILESc1cc(Nc2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c2cc[nH]c2c1
InChIInChI=1S/C26H29N7O2/c1-2-23-22(4-6-27-23)24(3-1)30-25-5-7-28-26(31-25)29-19-16-20(32-8-12-34-13-9-32)18-21(17-19)33-10-14-35-15-11-33/h1-7,16-18,27H,8-15H2,(H2,28,29,30,31)
InChIKeyWZSPEUXTQGLMHA-UHFFFAOYSA-N
XLogP4.12
TPSA90.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indol-4-yl)pyrimidine-2,4-diamine (CID 52946955) is 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indol-4-yl)pyrimidine-2,4-diamine is c1cc(Nc2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c2cc[nH]c2c1.
What is the InChIKey of 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is WZSPEUXTQGLMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-2-23-22(4-6-27-23)24(3-1)30-25-5-7-28-26(31-25)29-19-16-20(32-8-12-34-13-9-32)18-21(17-19)33-10-14-35-15-11-33/h1-7,16-18,27H,8-15H2,(H2,28,29,30,31).
What are the key properties of 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indol-4-yl)pyrimidine-2,4-diamine?
2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 471.57 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 52946955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).