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

C25H36N8O — CID 134342308

IUPACN-[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
SMILES[H]/N=C(\C)c1nc(C)nc(N2CCc3c(c(C)nn3CC34CCC(NC=O)(CC3)CC4)C2)c1NC
InChIInChI=1S/C25H36N8O/c1-16(26)21-22(27-4)23(30-18(3)29-21)32-12-5-20-19(13-32)17(2)31-33(20)14-24-6-9-25(10-7-24,11-8-24)28-15-34/h15,26-27H,5-14H2,1-4H3,(H,28,34)/b26-16+
InChIKeyRKGPNZYXCAWGAZ-WGOQTCKBSA-N
MW464.62 g/mol
LogP3.12
Rot. Bonds7

About 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

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 (PubChem CID 134342308) has the molecular formula C25H36N8O and a molecular weight of 464.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID134342308
Molecular FormulaC25H36N8O
Molecular Weight464.62 g/mol
Exact Mass464.30
IUPAC NameN-[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
SMILES[H]/N=C(\C)c1nc(C)nc(N2CCc3c(c(C)nn3CC34CCC(NC=O)(CC3)CC4)C2)c1NC
InChIInChI=1S/C25H36N8O/c1-16(26)21-22(27-4)23(30-18(3)29-21)32-12-5-20-19(13-32)17(2)31-33(20)14-24-6-9-25(10-7-24,11-8-24)28-15-34/h15,26-27H,5-14H2,1-4H3,(H,28,34)/b26-16+
InChIKeyRKGPNZYXCAWGAZ-WGOQTCKBSA-N
XLogP3.12
TPSA111.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.62
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\C)c1nc(C)nc(N2CCc3c(c(C)nn3CC34CCC(NC=O)(CC3)CC4)C2)c1NC.
What is the InChIKey of 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?
The InChIKey is RKGPNZYXCAWGAZ-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H36N8O/c1-16(26)21-22(27-4)23(30-18(3)29-21)32-12-5-20-19(13-32)17(2)31-33(20)14-24-6-9-25(10-7-24,11-8-24)28-15-34/h15,26-27H,5-14H2,1-4H3,(H,28,34)/b26-16+.
What are the key properties of 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?
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 has a molecular weight of 464.62 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134342308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).