[1-[4-[2-(2-amino-3-pyridinyl)-5-(4-morpholin-4-ylanilino)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]-tert-butylcarbamic acid

C36H40N8O3 — CID 71138475

IUPAC[1-[4-[2-(2-amino-3-pyridinyl)-5-(4-morpholin-4-ylanilino)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(Nc5ccc(N6CCOCC6)cc5)nc43)cc2)CCC1
InChIInChI=1S/C36H40N8O3/c1-35(2,3)44(34(45)46)36(17-5-18-36)24-7-11-27(12-8-24)43-32(28-6-4-19-38-31(28)37)40-29-15-16-30(41-33(29)43)39-25-9-13-26(14-10-25)42-20-22-47-23-21-42/h4,6-16,19H,5,17-18,20-23H2,1-3H3,(H2,37,38)(H,39,41)(H,45,46)
InChIKeyPYLJJKALFSMZQX-UHFFFAOYSA-N
MW632.77 g/mol
LogP6.80
Rot. Bonds7

About [1-[4-[2-(2-amino-3-pyridinyl)-5-(4-morpholin-4-ylanilino)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]-tert-butylcarbamic acid

[1-[4-[2-(2-amino-3-pyridinyl)-5-(4-morpholin-4-ylanilino)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]-tert-butylcarbamic acid (PubChem CID 71138475) has the molecular formula C36H40N8O3 and a molecular weight of 632.77 g/mol. Its IUPAC name is [1-[4-[2-(2-amino-3-pyridinyl)-5-(4-morpholin-4-ylanilino)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[1-[4-[2-(2-amino-3-pyridinyl)-5-(4-morpholin-4-ylanilino)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]-tert-butylcarbamic acid
PubChem CID71138475
Molecular FormulaC36H40N8O3
Molecular Weight632.77 g/mol
Exact Mass632.32
IUPAC Name[1-[4-[2-(2-amino-3-pyridinyl)-5-(4-morpholin-4-ylanilino)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(Nc5ccc(N6CCOCC6)cc5)nc43)cc2)CCC1
InChIInChI=1S/C36H40N8O3/c1-35(2,3)44(34(45)46)36(17-5-18-36)24-7-11-27(12-8-24)43-32(28-6-4-19-38-31(28)37)40-29-15-16-30(41-33(29)43)39-25-9-13-26(14-10-25)42-20-22-47-23-21-42/h4,6-16,19H,5,17-18,20-23H2,1-3H3,(H2,37,38)(H,39,41)(H,45,46)
InChIKeyPYLJJKALFSMZQX-UHFFFAOYSA-N
XLogP6.80
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.77
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-(2-amino-3-pyridinyl)-5-(4-morpholin-4-ylanilino)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]-tert-butylcarbamic acid?
The IUPAC name of [1-[4-[2-(2-amino-3-pyridinyl)-5-(4-morpholin-4-ylanilino)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]-tert-butylcarbamic acid (CID 71138475) is [1-[4-[2-(2-amino-3-pyridinyl)-5-(4-morpholin-4-ylanilino)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]-tert-butylcarbamic acid.
What is the SMILES notation for [1-[4-[2-(2-amino-3-pyridinyl)-5-(4-morpholin-4-ylanilino)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]-tert-butylcarbamic acid?
The canonical SMILES for [1-[4-[2-(2-amino-3-pyridinyl)-5-(4-morpholin-4-ylanilino)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)C1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(Nc5ccc(N6CCOCC6)cc5)nc43)cc2)CCC1.
What is the InChIKey of [1-[4-[2-(2-amino-3-pyridinyl)-5-(4-morpholin-4-ylanilino)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]-tert-butylcarbamic acid?
The InChIKey is PYLJJKALFSMZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N8O3/c1-35(2,3)44(34(45)46)36(17-5-18-36)24-7-11-27(12-8-24)43-32(28-6-4-19-38-31(28)37)40-29-15-16-30(41-33(29)43)39-25-9-13-26(14-10-25)42-20-22-47-23-21-42/h4,6-16,19H,5,17-18,20-23H2,1-3H3,(H2,37,38)(H,39,41)(H,45,46).
What are the key properties of [1-[4-[2-(2-amino-3-pyridinyl)-5-(4-morpholin-4-ylanilino)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]-tert-butylcarbamic acid?
[1-[4-[2-(2-amino-3-pyridinyl)-5-(4-morpholin-4-ylanilino)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]-tert-butylcarbamic acid has a molecular weight of 632.77 g/mol, XLogP of 6.80, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2-(2-amino-3-pyridinyl)-5-(4-morpholin-4-ylanilino)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]-tert-butylcarbamic acid is sourced from PubChem (CID 71138475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).