1-(2-tert-butyl-4-pyridinyl)-6-[(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

C29H34N8O — CID 138537488

IUPAC1-(2-tert-butyl-4-pyridinyl)-6-[(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
SMILESCC(C)n1c(=O)c2cnc(Nc3ccc4c5c(n(C)c4c3)CNCC5)nc2n1-c1ccnc(C(C)(C)C)c1
InChIInChI=1S/C29H34N8O/c1-17(2)36-27(38)22-15-32-28(34-26(22)37(36)19-9-12-31-25(14-19)29(3,4)5)33-18-7-8-20-21-10-11-30-16-24(21)35(6)23(20)13-18/h7-9,12-15,17,30H,10-11,16H2,1-6H3,(H,32,33,34)
InChIKeyOQFDBOLTVHBKGZ-UHFFFAOYSA-N
MW510.65 g/mol
LogP4.74
Rot. Bonds4

About 1-(2-tert-butyl-4-pyridinyl)-6-[(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

1-(2-tert-butyl-4-pyridinyl)-6-[(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138537488) has the molecular formula C29H34N8O and a molecular weight of 510.65 g/mol. Its IUPAC name is 1-(2-tert-butyl-4-pyridinyl)-6-[(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-(2-tert-butyl-4-pyridinyl)-6-[(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID138537488
Molecular FormulaC29H34N8O
Molecular Weight510.65 g/mol
Exact Mass510.29
IUPAC Name1-(2-tert-butyl-4-pyridinyl)-6-[(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
SMILESCC(C)n1c(=O)c2cnc(Nc3ccc4c5c(n(C)c4c3)CNCC5)nc2n1-c1ccnc(C(C)(C)C)c1
InChIInChI=1S/C29H34N8O/c1-17(2)36-27(38)22-15-32-28(34-26(22)37(36)19-9-12-31-25(14-19)29(3,4)5)33-18-7-8-20-21-10-11-30-16-24(21)35(6)23(20)13-18/h7-9,12-15,17,30H,10-11,16H2,1-6H3,(H,32,33,34)
InChIKeyOQFDBOLTVHBKGZ-UHFFFAOYSA-N
XLogP4.74
TPSA94.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.65
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-4-pyridinyl)-6-[(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-(2-tert-butyl-4-pyridinyl)-6-[(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (CID 138537488) is 1-(2-tert-butyl-4-pyridinyl)-6-[(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-(2-tert-butyl-4-pyridinyl)-6-[(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-(2-tert-butyl-4-pyridinyl)-6-[(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is CC(C)n1c(=O)c2cnc(Nc3ccc4c5c(n(C)c4c3)CNCC5)nc2n1-c1ccnc(C(C)(C)C)c1.
What is the InChIKey of 1-(2-tert-butyl-4-pyridinyl)-6-[(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is OQFDBOLTVHBKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O/c1-17(2)36-27(38)22-15-32-28(34-26(22)37(36)19-9-12-31-25(14-19)29(3,4)5)33-18-7-8-20-21-10-11-30-16-24(21)35(6)23(20)13-18/h7-9,12-15,17,30H,10-11,16H2,1-6H3,(H,32,33,34).
What are the key properties of 1-(2-tert-butyl-4-pyridinyl)-6-[(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
1-(2-tert-butyl-4-pyridinyl)-6-[(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 510.65 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-4-pyridinyl)-6-[(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138537488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).