5-N-(1H-indazol-3-yl)-7-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidine-2,5-diamine

C20H13F3N8 — CID 20626376

IUPAC5-N-(1H-indazol-3-yl)-7-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidine-2,5-diamine
SMILESNc1ncc2c(Nc3n[nH]c4ccccc34)nc(-c3ccccc3C(F)(F)F)nc2n1
InChIInChI=1S/C20H13F3N8/c21-20(22,23)13-7-3-1-5-10(13)15-26-16(12-9-25-19(24)29-17(12)27-15)28-18-11-6-2-4-8-14(11)30-31-18/h1-9H,(H4,24,25,26,27,28,29,30,31)
InChIKeyVNEWORYIVIAPEC-UHFFFAOYSA-N
MW422.37 g/mol
LogP4.31
Rot. Bonds3

About 5-N-(1H-indazol-3-yl)-7-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidine-2,5-diamine

5-N-(1H-indazol-3-yl)-7-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidine-2,5-diamine (PubChem CID 20626376) has the molecular formula C20H13F3N8 and a molecular weight of 422.37 g/mol. Its IUPAC name is 5-N-(1H-indazol-3-yl)-7-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidine-2,5-diamine.

Molecular Properties

Compound Name5-N-(1H-indazol-3-yl)-7-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidine-2,5-diamine
PubChem CID20626376
Molecular FormulaC20H13F3N8
Molecular Weight422.37 g/mol
Exact Mass422.12
IUPAC Name5-N-(1H-indazol-3-yl)-7-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidine-2,5-diamine
SMILESNc1ncc2c(Nc3n[nH]c4ccccc34)nc(-c3ccccc3C(F)(F)F)nc2n1
InChIInChI=1S/C20H13F3N8/c21-20(22,23)13-7-3-1-5-10(13)15-26-16(12-9-25-19(24)29-17(12)27-15)28-18-11-6-2-4-8-14(11)30-31-18/h1-9H,(H4,24,25,26,27,28,29,30,31)
InChIKeyVNEWORYIVIAPEC-UHFFFAOYSA-N
XLogP4.31
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-N-(1H-indazol-3-yl)-7-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidine-2,5-diamine?
The IUPAC name of 5-N-(1H-indazol-3-yl)-7-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidine-2,5-diamine (CID 20626376) is 5-N-(1H-indazol-3-yl)-7-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidine-2,5-diamine.
What is the SMILES notation for 5-N-(1H-indazol-3-yl)-7-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidine-2,5-diamine?
The canonical SMILES for 5-N-(1H-indazol-3-yl)-7-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidine-2,5-diamine is Nc1ncc2c(Nc3n[nH]c4ccccc34)nc(-c3ccccc3C(F)(F)F)nc2n1.
What is the InChIKey of 5-N-(1H-indazol-3-yl)-7-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidine-2,5-diamine?
The InChIKey is VNEWORYIVIAPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N8/c21-20(22,23)13-7-3-1-5-10(13)15-26-16(12-9-25-19(24)29-17(12)27-15)28-18-11-6-2-4-8-14(11)30-31-18/h1-9H,(H4,24,25,26,27,28,29,30,31).
What are the key properties of 5-N-(1H-indazol-3-yl)-7-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidine-2,5-diamine?
5-N-(1H-indazol-3-yl)-7-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidine-2,5-diamine has a molecular weight of 422.37 g/mol, XLogP of 4.31, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1H-indazol-3-yl)-7-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidine-2,5-diamine is sourced from PubChem (CID 20626376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).