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

C18H16F3N7O — CID 118334980

IUPAC4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCc1cc(CNc2nc(N)nc3ccn(Cc4cc(C(F)(F)F)ccn4)c23)no1
InChIInChI=1S/C18H16F3N7O/c1-10-6-12(27-29-10)8-24-16-15-14(25-17(22)26-16)3-5-28(15)9-13-7-11(2-4-23-13)18(19,20)21/h2-7H,8-9H2,1H3,(H3,22,24,25,26)
InChIKeyBWOZJELILVACLA-UHFFFAOYSA-N
MW403.37 g/mol
LogP3.38
Rot. Bonds5

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

4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 118334980) 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-[[4-(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-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID118334980
Molecular FormulaC18H16F3N7O
Molecular Weight403.37 g/mol
Exact Mass403.14
IUPAC Name4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCc1cc(CNc2nc(N)nc3ccn(Cc4cc(C(F)(F)F)ccn4)c23)no1
InChIInChI=1S/C18H16F3N7O/c1-10-6-12(27-29-10)8-24-16-15-14(25-17(22)26-16)3-5-28(15)9-13-7-11(2-4-23-13)18(19,20)21/h2-7H,8-9H2,1H3,(H3,22,24,25,26)
InChIKeyBWOZJELILVACLA-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

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

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Related Compounds

4-(4-(4-fluorophenyl)-1-(1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl)-1H-imidazol-5-yl)pyrimidin-2-amine
CID 51353555
3-((4-(6-bromo-2-(4-(4-methylpiperazin-1-yl)phenyl)-3H-imidazo(4,5-b)pyridin-7-yl)piperazin-1-yl)methyl)-5-methylisoxazole
CID 25154041
5-[(6-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 117887024
6-Bromo-2-(1-Methyl-1h-Imidazol-5-Yl)-7-{4-[(5-Methyl-1,2-Oxazol-3-Yl)methyl]piperazin-1-Yl}-1h-Imidazo[4,5-B]pyridine
CID 70789751
3-(3H-imidazo[4,5-c]quinolin-2-yl)-5-methyl-1,2-oxazole
CID 135417206
(4-(6-Chloro-7-(4-((5-methylisoxazol-3-yl)methyl)piperazin-1-yl)-3Himidazo[4,5-b]pyridin-2-yl)phenyl)methanamine
CID 25151778
3-[[4-[6-bromo-2-(4-piperazin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 25153624
(4-(6-Bromo-7-(4-((5-methylisoxazol-3-yl)methyl)piperazin-1-yl)-3H-imidazo[4,5-b]pyridin-2-yl)phenyl)methanamine
CID 25153836
1-[4-[6-bromo-7-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-N,N-dimethylmethanamine
CID 25153837
3-[[4-[6-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 71455744
N-tert-butyl-2-(4-(3,5-dimethylisoxazol-4-yl)phenyl)imidazo[1,2-a]pyrimidin-3-amine
CID 117841270
4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 117887098

Frequently Asked Questions

What is the IUPAC name of 4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[4-(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-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 118334980) is 4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[4-(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-[[4-(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-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine is Cc1cc(CNc2nc(N)nc3ccn(Cc4cc(C(F)(F)F)ccn4)c23)no1.
What is the InChIKey of 4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is BWOZJELILVACLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N7O/c1-10-6-12(27-29-10)8-24-16-15-14(25-17(22)26-16)3-5-28(15)9-13-7-11(2-4-23-13)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-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?
4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[4-(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-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 118334980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).