methyl N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]carbamate;trihydrochloride

C34H39Cl3N8O2 — CID 140635677

IUPACmethyl N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]carbamate;trihydrochloride
SMILESCOC(=O)NC1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1.Cl.Cl.Cl
InChIInChI=1S/C34H36N8O2.3ClH/c1-44-33(43)38-24-14-19-41(20-15-24)26-6-2-5-22(21-26)28-12-13-29-32(39-28)42(31(40-29)27-7-3-18-37-30(27)35)25-10-8-23(9-11-25)34(36)16-4-17-34;;;/h2-3,5-13,18,21,24H,4,14-17,19-20,36H2,1H3,(H2,35,37)(H,38,43);3*1H
InChIKeyKWNWAKSJSOBSMW-UHFFFAOYSA-N
MW698.10 g/mol
LogP6.66
Rot. Bonds6

About methyl N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]carbamate;trihydrochloride

methyl N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]carbamate;trihydrochloride (PubChem CID 140635677) has the molecular formula C34H39Cl3N8O2 and a molecular weight of 698.10 g/mol. Its IUPAC name is methyl N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]carbamate;trihydrochloride.

Molecular Properties

Compound Namemethyl N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]carbamate;trihydrochloride
PubChem CID140635677
Molecular FormulaC34H39Cl3N8O2
Molecular Weight698.10 g/mol
Exact Mass696.23
IUPAC Namemethyl N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]carbamate;trihydrochloride
SMILESCOC(=O)NC1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1.Cl.Cl.Cl
InChIInChI=1S/C34H36N8O2.3ClH/c1-44-33(43)38-24-14-19-41(20-15-24)26-6-2-5-22(21-26)28-12-13-29-32(39-28)42(31(40-29)27-7-3-18-37-30(27)35)25-10-8-23(9-11-25)34(36)16-4-17-34;;;/h2-3,5-13,18,21,24H,4,14-17,19-20,36H2,1H3,(H2,35,37)(H,38,43);3*1H
InChIKeyKWNWAKSJSOBSMW-UHFFFAOYSA-N
XLogP6.66
TPSA137.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.10
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]carbamate;trihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]carbamate;trihydrochloride?
The IUPAC name of methyl N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]carbamate;trihydrochloride (CID 140635677) is methyl N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]carbamate;trihydrochloride.
What is the SMILES notation for methyl N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]carbamate;trihydrochloride?
The canonical SMILES for methyl N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]carbamate;trihydrochloride is COC(=O)NC1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1.Cl.Cl.Cl.
What is the InChIKey of methyl N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]carbamate;trihydrochloride?
The InChIKey is KWNWAKSJSOBSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N8O2.3ClH/c1-44-33(43)38-24-14-19-41(20-15-24)26-6-2-5-22(21-26)28-12-13-29-32(39-28)42(31(40-29)27-7-3-18-37-30(27)35)25-10-8-23(9-11-25)34(36)16-4-17-34;;;/h2-3,5-13,18,21,24H,4,14-17,19-20,36H2,1H3,(H2,35,37)(H,38,43);3*1H.
What are the key properties of methyl N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]carbamate;trihydrochloride?
methyl N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]carbamate;trihydrochloride has a molecular weight of 698.10 g/mol, XLogP of 6.66, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]carbamate;trihydrochloride is sourced from PubChem (CID 140635677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).