5-[2-amino-5-(1H-indazol-3-ylamino)pyrimido[4,5-d]pyrimidin-7-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one

C21H13F3N10O — CID 58936049

IUPAC5-[2-amino-5-(1H-indazol-3-ylamino)pyrimido[4,5-d]pyrimidin-7-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
SMILESNc1ncc2c(Nc3n[nH]c4ccccc34)nc(-c3ccc4[nH][nH]c(=O)c4c3C(F)(F)F)nc2n1
InChIInChI=1S/C21H13F3N10O/c22-21(23,24)14-9(5-6-12-13(14)19(35)34-32-12)15-27-16(10-7-26-20(25)30-17(10)28-15)29-18-8-3-1-2-4-11(8)31-33-18/h1-7H,(H2,32,34,35)(H4,25,26,27,28,29,30,31,33)
InChIKeyYERNNVKKLLKITP-UHFFFAOYSA-N
MW478.40 g/mol
LogP3.48
Rot. Bonds3

About 5-[2-amino-5-(1H-indazol-3-ylamino)pyrimido[4,5-d]pyrimidin-7-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one

5-[2-amino-5-(1H-indazol-3-ylamino)pyrimido[4,5-d]pyrimidin-7-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one (PubChem CID 58936049) has the molecular formula C21H13F3N10O and a molecular weight of 478.40 g/mol. Its IUPAC name is 5-[2-amino-5-(1H-indazol-3-ylamino)pyrimido[4,5-d]pyrimidin-7-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name5-[2-amino-5-(1H-indazol-3-ylamino)pyrimido[4,5-d]pyrimidin-7-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
PubChem CID58936049
Molecular FormulaC21H13F3N10O
Molecular Weight478.40 g/mol
Exact Mass478.12
IUPAC Name5-[2-amino-5-(1H-indazol-3-ylamino)pyrimido[4,5-d]pyrimidin-7-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
SMILESNc1ncc2c(Nc3n[nH]c4ccccc34)nc(-c3ccc4[nH][nH]c(=O)c4c3C(F)(F)F)nc2n1
InChIInChI=1S/C21H13F3N10O/c22-21(23,24)14-9(5-6-12-13(14)19(35)34-32-12)15-27-16(10-7-26-20(25)30-17(10)28-15)29-18-8-3-1-2-4-11(8)31-33-18/h1-7H,(H2,32,34,35)(H4,25,26,27,28,29,30,31,33)
InChIKeyYERNNVKKLLKITP-UHFFFAOYSA-N
XLogP3.48
TPSA166.94 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.40
LogP ≤ 53.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-5-(1H-indazol-3-ylamino)pyrimido[4,5-d]pyrimidin-7-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The IUPAC name of 5-[2-amino-5-(1H-indazol-3-ylamino)pyrimido[4,5-d]pyrimidin-7-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one (CID 58936049) is 5-[2-amino-5-(1H-indazol-3-ylamino)pyrimido[4,5-d]pyrimidin-7-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one.
What is the SMILES notation for 5-[2-amino-5-(1H-indazol-3-ylamino)pyrimido[4,5-d]pyrimidin-7-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The canonical SMILES for 5-[2-amino-5-(1H-indazol-3-ylamino)pyrimido[4,5-d]pyrimidin-7-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one is Nc1ncc2c(Nc3n[nH]c4ccccc34)nc(-c3ccc4[nH][nH]c(=O)c4c3C(F)(F)F)nc2n1.
What is the InChIKey of 5-[2-amino-5-(1H-indazol-3-ylamino)pyrimido[4,5-d]pyrimidin-7-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The InChIKey is YERNNVKKLLKITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N10O/c22-21(23,24)14-9(5-6-12-13(14)19(35)34-32-12)15-27-16(10-7-26-20(25)30-17(10)28-15)29-18-8-3-1-2-4-11(8)31-33-18/h1-7H,(H2,32,34,35)(H4,25,26,27,28,29,30,31,33).
What are the key properties of 5-[2-amino-5-(1H-indazol-3-ylamino)pyrimido[4,5-d]pyrimidin-7-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
5-[2-amino-5-(1H-indazol-3-ylamino)pyrimido[4,5-d]pyrimidin-7-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one has a molecular weight of 478.40 g/mol, XLogP of 3.48, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-5-(1H-indazol-3-ylamino)pyrimido[4,5-d]pyrimidin-7-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58936049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).