1-[5-cyclobutyl-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol

C23H24N6O — CID 123467027

IUPAC1-[5-cyclobutyl-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCc1cc2c(-c3nc(N4CCC(O)C4)c4c(C5CCC5)cncc4n3)ccnc2[nH]1
InChIInChI=1S/C23H24N6O/c1-13-9-17-16(5-7-25-21(17)26-13)22-27-19-11-24-10-18(14-3-2-4-14)20(19)23(28-22)29-8-6-15(30)12-29/h5,7,9-11,14-15,30H,2-4,6,8,12H2,1H3,(H,25,26)
InChIKeyLRKCDQSXPFDDGM-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.72
Rot. Bonds3

About 1-[5-cyclobutyl-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol

1-[5-cyclobutyl-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 123467027) has the molecular formula C23H24N6O and a molecular weight of 400.49 g/mol. Its IUPAC name is 1-[5-cyclobutyl-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[5-cyclobutyl-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol
PubChem CID123467027
Molecular FormulaC23H24N6O
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC Name1-[5-cyclobutyl-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCc1cc2c(-c3nc(N4CCC(O)C4)c4c(C5CCC5)cncc4n3)ccnc2[nH]1
InChIInChI=1S/C23H24N6O/c1-13-9-17-16(5-7-25-21(17)26-13)22-27-19-11-24-10-18(14-3-2-4-14)20(19)23(28-22)29-8-6-15(30)12-29/h5,7,9-11,14-15,30H,2-4,6,8,12H2,1H3,(H,25,26)
InChIKeyLRKCDQSXPFDDGM-UHFFFAOYSA-N
XLogP3.72
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-cyclobutyl-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of 1-[5-cyclobutyl-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol (CID 123467027) is 1-[5-cyclobutyl-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[5-cyclobutyl-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for 1-[5-cyclobutyl-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol is Cc1cc2c(-c3nc(N4CCC(O)C4)c4c(C5CCC5)cncc4n3)ccnc2[nH]1.
What is the InChIKey of 1-[5-cyclobutyl-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol?
The InChIKey is LRKCDQSXPFDDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O/c1-13-9-17-16(5-7-25-21(17)26-13)22-27-19-11-24-10-18(14-3-2-4-14)20(19)23(28-22)29-8-6-15(30)12-29/h5,7,9-11,14-15,30H,2-4,6,8,12H2,1H3,(H,25,26).
What are the key properties of 1-[5-cyclobutyl-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol?
1-[5-cyclobutyl-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 400.49 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyclobutyl-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 123467027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).