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

C19H17F3N6O — CID 126585772

IUPAC2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCc1nc(NCc2cc(C)on2)c2c(ccn2Cc2cc(C(F)(F)F)ccn2)n1
InChIInChI=1S/C19H17F3N6O/c1-11-7-14(27-29-11)9-24-18-17-16(25-12(2)26-18)4-6-28(17)10-15-8-13(3-5-23-15)19(20,21)22/h3-8H,9-10H2,1-2H3,(H,24,25,26)
InChIKeyVEWCCBRIDPBRQX-UHFFFAOYSA-N
MW402.38 g/mol
LogP4.11
Rot. Bonds5

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

2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 126585772) has the molecular formula C19H17F3N6O and a molecular weight of 402.38 g/mol. Its IUPAC name is 2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID126585772
Molecular FormulaC19H17F3N6O
Molecular Weight402.38 g/mol
Exact Mass402.14
IUPAC Name2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCc1nc(NCc2cc(C)on2)c2c(ccn2Cc2cc(C(F)(F)F)ccn2)n1
InChIInChI=1S/C19H17F3N6O/c1-11-7-14(27-29-11)9-24-18-17-16(25-12(2)26-18)4-6-28(17)10-15-8-13(3-5-23-15)19(20,21)22/h3-8H,9-10H2,1-2H3,(H,24,25,26)
InChIKeyVEWCCBRIDPBRQX-UHFFFAOYSA-N
XLogP4.11
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine (CID 126585772) is 2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine is Cc1nc(NCc2cc(C)on2)c2c(ccn2Cc2cc(C(F)(F)F)ccn2)n1.
What is the InChIKey of 2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is VEWCCBRIDPBRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O/c1-11-7-14(27-29-11)9-24-18-17-16(25-12(2)26-18)4-6-28(17)10-15-8-13(3-5-23-15)19(20,21)22/h3-8H,9-10H2,1-2H3,(H,24,25,26).
What are the key properties of 2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine?
2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 402.38 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 126585772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).