4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine

C18H16F3N7O — CID 118334974

IUPAC4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCc1cc(CNc2nc(N)nc3ccn(Cc4ccc(C(F)(F)F)cn4)c23)no1
InChIInChI=1S/C18H16F3N7O/c1-10-6-13(27-29-10)8-24-16-15-14(25-17(22)26-16)4-5-28(15)9-12-3-2-11(7-23-12)18(19,20)21/h2-7H,8-9H2,1H3,(H3,22,24,25,26)
InChIKeyJXEUYQHOEJVNHU-UHFFFAOYSA-N
MW403.37 g/mol
LogP3.38
Rot. Bonds5

About 4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine

4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 118334974) has the molecular formula C18H16F3N7O and a molecular weight of 403.37 g/mol. Its IUPAC name is 4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID118334974
Molecular FormulaC18H16F3N7O
Molecular Weight403.37 g/mol
Exact Mass403.14
IUPAC Name4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCc1cc(CNc2nc(N)nc3ccn(Cc4ccc(C(F)(F)F)cn4)c23)no1
InChIInChI=1S/C18H16F3N7O/c1-10-6-13(27-29-10)8-24-16-15-14(25-17(22)26-16)4-5-28(15)9-12-3-2-11(7-23-12)18(19,20)21/h2-7H,8-9H2,1H3,(H3,22,24,25,26)
InChIKeyJXEUYQHOEJVNHU-UHFFFAOYSA-N
XLogP3.38
TPSA107.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 118334974) is 4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine is Cc1cc(CNc2nc(N)nc3ccn(Cc4ccc(C(F)(F)F)cn4)c23)no1.
What is the InChIKey of 4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is JXEUYQHOEJVNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N7O/c1-10-6-13(27-29-10)8-24-16-15-14(25-17(22)26-16)4-5-28(15)9-12-3-2-11(7-23-12)18(19,20)21/h2-7H,8-9H2,1H3,(H3,22,24,25,26).
What are the key properties of 4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?
4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 403.37 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 118334974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).