N-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]azetidine-3-carboxamide

C28H39N9O — CID 138734596

IUPACN-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]azetidine-3-carboxamide
SMILESCc1nc(N2CCc3c(c(C)nn3CC34CCC(NC(=O)C5CNC5)(CC3)CC4)C2)c2c(n1)c(C)nn2C
InChIInChI=1S/C28H39N9O/c1-17-21-15-36(25-24-23(30-19(3)31-25)18(2)33-35(24)4)12-5-22(21)37(34-17)16-27-6-9-28(10-7-27,11-8-27)32-26(38)20-13-29-14-20/h20,29H,5-16H2,1-4H3,(H,32,38)
InChIKeyUTPIRVJJLPSASP-UHFFFAOYSA-N
MW517.68 g/mol
LogP2.48
Rot. Bonds5

About N-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]azetidine-3-carboxamide

N-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]azetidine-3-carboxamide (PubChem CID 138734596) has the molecular formula C28H39N9O and a molecular weight of 517.68 g/mol. Its IUPAC name is N-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]azetidine-3-carboxamide
PubChem CID138734596
Molecular FormulaC28H39N9O
Molecular Weight517.68 g/mol
Exact Mass517.33
IUPAC NameN-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]azetidine-3-carboxamide
SMILESCc1nc(N2CCc3c(c(C)nn3CC34CCC(NC(=O)C5CNC5)(CC3)CC4)C2)c2c(n1)c(C)nn2C
InChIInChI=1S/C28H39N9O/c1-17-21-15-36(25-24-23(30-19(3)31-25)18(2)33-35(24)4)12-5-22(21)37(34-17)16-27-6-9-28(10-7-27,11-8-27)32-26(38)20-13-29-14-20/h20,29H,5-16H2,1-4H3,(H,32,38)
InChIKeyUTPIRVJJLPSASP-UHFFFAOYSA-N
XLogP2.48
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.68
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]azetidine-3-carboxamide with MolForge

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Related Compounds

3-(dimethylamino)-N-[5-[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]pentyl]propanamide
CID 139311048
(3S)-N-[4-[[5-[6-ethanimidoyl-2-methyl-5-(methylamino)pyrimidin-4-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]oxane-3-carboxamide
CID 161266750
(3S)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]oxane-3-carboxamide
CID 158475464
4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine
CID 166853715
1,6-dimethyl-4-[3-methyl-1-[(4-piperidin-1-yl-1-bicyclo[2.2.2]octanyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]pyrazolo[5,4-d]pyrimidine
CID 138734556
1,1-bis(bromomethyl)cyclobutane;tert-butyl N-[4-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]carbamate;tert-butyl N-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;7-chloro-1,3,5-trimethylpyrazolo[4,5-d]pyrimidine;bis(6-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-oxa-6-azaspiro[3.3]heptane);bis(4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine)
CID 158940077
N-[4-[[5-[6-ethanimidoyl-2-methyl-5-(methylamino)pyrimidin-4-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]formamide
CID 134342308
(2R)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-methylbutanamide
CID 153072411
N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-3-(methylamino)propanamide
CID 138734618
(3S)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-3-hydroxymorpholine-3-carboxamide
CID 156573841
(2R)-N-[4-[[5-[3-methanimidoyl-6-methyl-2-(methylamino)-4-pyridinyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-(methylamino)but-3-ynamide
CID 166853724
2-[[4-[[5-[3-methanimidoyl-6-methyl-2-(methylamino)-4-pyridinyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-1-piperidin-1-ylethanone
CID 134342251

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]azetidine-3-carboxamide?
The IUPAC name of N-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]azetidine-3-carboxamide (CID 138734596) is N-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]azetidine-3-carboxamide.
What is the SMILES notation for N-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]azetidine-3-carboxamide?
The canonical SMILES for N-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]azetidine-3-carboxamide is Cc1nc(N2CCc3c(c(C)nn3CC34CCC(NC(=O)C5CNC5)(CC3)CC4)C2)c2c(n1)c(C)nn2C.
What is the InChIKey of N-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]azetidine-3-carboxamide?
The InChIKey is UTPIRVJJLPSASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N9O/c1-17-21-15-36(25-24-23(30-19(3)31-25)18(2)33-35(24)4)12-5-22(21)37(34-17)16-27-6-9-28(10-7-27,11-8-27)32-26(38)20-13-29-14-20/h20,29H,5-16H2,1-4H3,(H,32,38).
What are the key properties of N-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]azetidine-3-carboxamide?
N-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]azetidine-3-carboxamide has a molecular weight of 517.68 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]azetidine-3-carboxamide is sourced from PubChem (CID 138734596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).