6,8-dideuterio-4-deuteriooxy-5-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidine

C17H15N5O — CID 90099547

IUPAC6,8-dideuterio-4-deuteriooxy-5-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidine
SMILES[2H]Oc1nc(-c2ccnc3[nH]ccc23)nc2c([2H])nc([2H])c(C(C)C)c12
InChIInChI=1S/C17H15N5O/c1-9(2)12-7-18-8-13-14(12)17(23)22-16(21-13)11-4-6-20-15-10(11)3-5-19-15/h3-9H,1-2H3,(H,19,20)(H,21,22,23)/i7D,8D/hD
InChIKeyQLAHXNJLTFHTEG-UVKFJVCWSA-N
MW308.36 g/mol
LogP3.40
Rot. Bonds3

About 6,8-dideuterio-4-deuteriooxy-5-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidine

6,8-dideuterio-4-deuteriooxy-5-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidine (PubChem CID 90099547) has the molecular formula C17H15N5O and a molecular weight of 308.36 g/mol. Its IUPAC name is 6,8-dideuterio-4-deuteriooxy-5-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name6,8-dideuterio-4-deuteriooxy-5-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidine
PubChem CID90099547
Molecular FormulaC17H15N5O
Molecular Weight308.36 g/mol
Exact Mass308.15
IUPAC Name6,8-dideuterio-4-deuteriooxy-5-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidine
SMILES[2H]Oc1nc(-c2ccnc3[nH]ccc23)nc2c([2H])nc([2H])c(C(C)C)c12
InChIInChI=1S/C17H15N5O/c1-9(2)12-7-18-8-13-14(12)17(23)22-16(21-13)11-4-6-20-15-10(11)3-5-19-15/h3-9H,1-2H3,(H,19,20)(H,21,22,23)/i7D,8D/hD
InChIKeyQLAHXNJLTFHTEG-UVKFJVCWSA-N
XLogP3.40
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,8-dideuterio-4-deuteriooxy-5-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidine?
The IUPAC name of 6,8-dideuterio-4-deuteriooxy-5-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidine (CID 90099547) is 6,8-dideuterio-4-deuteriooxy-5-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidine.
What is the SMILES notation for 6,8-dideuterio-4-deuteriooxy-5-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidine?
The canonical SMILES for 6,8-dideuterio-4-deuteriooxy-5-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidine is [2H]Oc1nc(-c2ccnc3[nH]ccc23)nc2c([2H])nc([2H])c(C(C)C)c12.
What is the InChIKey of 6,8-dideuterio-4-deuteriooxy-5-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidine?
The InChIKey is QLAHXNJLTFHTEG-UVKFJVCWSA-N. The full InChI is InChI=1S/C17H15N5O/c1-9(2)12-7-18-8-13-14(12)17(23)22-16(21-13)11-4-6-20-15-10(11)3-5-19-15/h3-9H,1-2H3,(H,19,20)(H,21,22,23)/i7D,8D/hD.
What are the key properties of 6,8-dideuterio-4-deuteriooxy-5-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidine?
6,8-dideuterio-4-deuteriooxy-5-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidine has a molecular weight of 308.36 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dideuterio-4-deuteriooxy-5-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 90099547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).