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

C25H28N8O2 — CID 52948082

IUPAC2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
SMILESc1cc(Nc2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c2cn[nH]c2c1
InChIInChI=1S/C25H28N8O2/c1-2-22(21-17-27-31-23(21)3-1)29-24-4-5-26-25(30-24)28-18-14-19(32-6-10-34-11-7-32)16-20(15-18)33-8-12-35-13-9-33/h1-5,14-17H,6-13H2,(H,27,31)(H2,26,28,29,30)
InChIKeyVDTQYGNZODTYOJ-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.51
Rot. Bonds6

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

2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 52948082) has the molecular formula C25H28N8O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
PubChem CID52948082
Molecular FormulaC25H28N8O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC Name2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
SMILESc1cc(Nc2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c2cn[nH]c2c1
InChIInChI=1S/C25H28N8O2/c1-2-22(21-17-27-31-23(21)3-1)29-24-4-5-26-25(30-24)28-18-14-19(32-6-10-34-11-7-32)16-20(15-18)33-8-12-35-13-9-33/h1-5,14-17H,6-13H2,(H,27,31)(H2,26,28,29,30)
InChIKeyVDTQYGNZODTYOJ-UHFFFAOYSA-N
XLogP3.51
TPSA103.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine (CID 52948082) is 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine is c1cc(Nc2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c2cn[nH]c2c1.
What is the InChIKey of 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is VDTQYGNZODTYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O2/c1-2-22(21-17-27-31-23(21)3-1)29-24-4-5-26-25(30-24)28-18-14-19(32-6-10-34-11-7-32)16-20(15-18)33-8-12-35-13-9-33/h1-5,14-17H,6-13H2,(H,27,31)(H2,26,28,29,30).
What are the key properties of 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine?
2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 472.55 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 52948082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).