3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

C34H35N7O2 — CID 58345075

IUPAC3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
SMILESNc1ncccc1-c1nc2ccc(-c3cccc(N4CCC5(CC4)OCCO5)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C34H35N7O2/c35-30-27(6-2-17-37-30)31-39-29-12-11-28(38-32(29)41(31)25-9-7-24(8-10-25)33(36)13-3-14-33)23-4-1-5-26(22-23)40-18-15-34(16-19-40)42-20-21-43-34/h1-2,4-12,17,22H,3,13-16,18-21,36H2,(H2,35,37)
InChIKeyHKUPZNRMSPUBCS-UHFFFAOYSA-N
MW573.70 g/mol
LogP5.41
Rot. Bonds5

About 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (PubChem CID 58345075) has the molecular formula C34H35N7O2 and a molecular weight of 573.70 g/mol. Its IUPAC name is 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
PubChem CID58345075
Molecular FormulaC34H35N7O2
Molecular Weight573.70 g/mol
Exact Mass573.29
IUPAC Name3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
SMILESNc1ncccc1-c1nc2ccc(-c3cccc(N4CCC5(CC4)OCCO5)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C34H35N7O2/c35-30-27(6-2-17-37-30)31-39-29-12-11-28(38-32(29)41(31)25-9-7-24(8-10-25)33(36)13-3-14-33)23-4-1-5-26(22-23)40-18-15-34(16-19-40)42-20-21-43-34/h1-2,4-12,17,22H,3,13-16,18-21,36H2,(H2,35,37)
InChIKeyHKUPZNRMSPUBCS-UHFFFAOYSA-N
XLogP5.41
TPSA117.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.70
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?
The IUPAC name of 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (CID 58345075) is 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.
What is the SMILES notation for 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?
The canonical SMILES for 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is Nc1ncccc1-c1nc2ccc(-c3cccc(N4CCC5(CC4)OCCO5)c3)nc2n1-c1ccc(C2(N)CCC2)cc1.
What is the InChIKey of 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?
The InChIKey is HKUPZNRMSPUBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O2/c35-30-27(6-2-17-37-30)31-39-29-12-11-28(38-32(29)41(31)25-9-7-24(8-10-25)33(36)13-3-14-33)23-4-1-5-26(22-23)40-18-15-34(16-19-40)42-20-21-43-34/h1-2,4-12,17,22H,3,13-16,18-21,36H2,(H2,35,37).
What are the key properties of 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?
3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine has a molecular weight of 573.70 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is sourced from PubChem (CID 58345075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).