N-[3-methanimidoyl-6-(4-methoxy-3-pyridinyl)-2-methyl-4-pyridinyl]-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)imidazo[4,5-c]pyridin-6-amine

C33H39N9O3 — CID 163273436

IUPACN-[3-methanimidoyl-6-(4-methoxy-3-pyridinyl)-2-methyl-4-pyridinyl]-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)imidazo[4,5-c]pyridin-6-amine
SMILES[H]/N=C\c1c(Nc2cc3c(nc(N4CCC5(CCOC5)CC4)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)cc(-c2cnccc2OC)nc1C
InChIInChI=1S/C33H39N9O3/c1-20-23(15-34)25(13-26(36-20)24-16-35-8-4-28(24)43-3)37-29-14-27-30(31(38-29)42-17-22-12-21(42)18-45-22)39-32(40(27)2)41-9-5-33(6-10-41)7-11-44-19-33/h4,8,13-16,21-22,34H,5-7,9-12,17-19H2,1-3H3,(H,36,37,38)/b34-15-/t21-,22-/m1/s1
InChIKeyCGBWSXHGCXVYKI-XMURRSGMSA-N
MW609.74 g/mol
LogP4.47
Rot. Bonds7

About N-[3-methanimidoyl-6-(4-methoxy-3-pyridinyl)-2-methyl-4-pyridinyl]-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)imidazo[4,5-c]pyridin-6-amine

N-[3-methanimidoyl-6-(4-methoxy-3-pyridinyl)-2-methyl-4-pyridinyl]-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)imidazo[4,5-c]pyridin-6-amine (PubChem CID 163273436) has the molecular formula C33H39N9O3 and a molecular weight of 609.74 g/mol. Its IUPAC name is N-[3-methanimidoyl-6-(4-methoxy-3-pyridinyl)-2-methyl-4-pyridinyl]-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)imidazo[4,5-c]pyridin-6-amine.

Molecular Properties

Compound NameN-[3-methanimidoyl-6-(4-methoxy-3-pyridinyl)-2-methyl-4-pyridinyl]-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)imidazo[4,5-c]pyridin-6-amine
PubChem CID163273436
Molecular FormulaC33H39N9O3
Molecular Weight609.74 g/mol
Exact Mass609.32
IUPAC NameN-[3-methanimidoyl-6-(4-methoxy-3-pyridinyl)-2-methyl-4-pyridinyl]-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)imidazo[4,5-c]pyridin-6-amine
SMILES[H]/N=C\c1c(Nc2cc3c(nc(N4CCC5(CCOC5)CC4)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)cc(-c2cnccc2OC)nc1C
InChIInChI=1S/C33H39N9O3/c1-20-23(15-34)25(13-26(36-20)24-16-35-8-4-28(24)43-3)37-29-14-27-30(31(38-29)42-17-22-12-21(42)18-45-22)39-32(40(27)2)41-9-5-33(6-10-41)7-11-44-19-33/h4,8,13-16,21-22,34H,5-7,9-12,17-19H2,1-3H3,(H,36,37,38)/b34-15-/t21-,22-/m1/s1
InChIKeyCGBWSXHGCXVYKI-XMURRSGMSA-N
XLogP4.47
TPSA126.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.74
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[3-methanimidoyl-6-(4-methoxy-3-pyridinyl)-2-methyl-4-pyridinyl]-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)imidazo[4,5-c]pyridin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-methanimidoyl-6-(4-methoxy-3-pyridinyl)-2-methyl-4-pyridinyl]-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)imidazo[4,5-c]pyridin-6-amine?
The IUPAC name of N-[3-methanimidoyl-6-(4-methoxy-3-pyridinyl)-2-methyl-4-pyridinyl]-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)imidazo[4,5-c]pyridin-6-amine (CID 163273436) is N-[3-methanimidoyl-6-(4-methoxy-3-pyridinyl)-2-methyl-4-pyridinyl]-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)imidazo[4,5-c]pyridin-6-amine.
What is the SMILES notation for N-[3-methanimidoyl-6-(4-methoxy-3-pyridinyl)-2-methyl-4-pyridinyl]-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)imidazo[4,5-c]pyridin-6-amine?
The canonical SMILES for N-[3-methanimidoyl-6-(4-methoxy-3-pyridinyl)-2-methyl-4-pyridinyl]-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)imidazo[4,5-c]pyridin-6-amine is [H]/N=C\c1c(Nc2cc3c(nc(N4CCC5(CCOC5)CC4)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)cc(-c2cnccc2OC)nc1C.
What is the InChIKey of N-[3-methanimidoyl-6-(4-methoxy-3-pyridinyl)-2-methyl-4-pyridinyl]-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)imidazo[4,5-c]pyridin-6-amine?
The InChIKey is CGBWSXHGCXVYKI-XMURRSGMSA-N. The full InChI is InChI=1S/C33H39N9O3/c1-20-23(15-34)25(13-26(36-20)24-16-35-8-4-28(24)43-3)37-29-14-27-30(31(38-29)42-17-22-12-21(42)18-45-22)39-32(40(27)2)41-9-5-33(6-10-41)7-11-44-19-33/h4,8,13-16,21-22,34H,5-7,9-12,17-19H2,1-3H3,(H,36,37,38)/b34-15-/t21-,22-/m1/s1.
What are the key properties of N-[3-methanimidoyl-6-(4-methoxy-3-pyridinyl)-2-methyl-4-pyridinyl]-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)imidazo[4,5-c]pyridin-6-amine?
N-[3-methanimidoyl-6-(4-methoxy-3-pyridinyl)-2-methyl-4-pyridinyl]-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)imidazo[4,5-c]pyridin-6-amine has a molecular weight of 609.74 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methanimidoyl-6-(4-methoxy-3-pyridinyl)-2-methyl-4-pyridinyl]-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)imidazo[4,5-c]pyridin-6-amine is sourced from PubChem (CID 163273436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).