tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate

C34H37N7O3 — CID 71142528

IUPACtert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5cccc(NCCO)c5)nc43)cc2)CCC1
InChIInChI=1S/C34H37N7O3/c1-33(2,3)44-32(43)40-34(16-6-17-34)23-10-12-25(13-11-23)41-30(26-9-5-18-37-29(26)35)39-28-15-14-27(38-31(28)41)22-7-4-8-24(21-22)36-19-20-42/h4-5,7-15,18,21,36,42H,6,16-17,19-20H2,1-3H3,(H2,35,37)(H,40,43)
InChIKeyHCUIEMCYDMUWFF-UHFFFAOYSA-N
MW591.72 g/mol
LogP6.04
Rot. Bonds8

About tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate (PubChem CID 71142528) has the molecular formula C34H37N7O3 and a molecular weight of 591.72 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
PubChem CID71142528
Molecular FormulaC34H37N7O3
Molecular Weight591.72 g/mol
Exact Mass591.30
IUPAC Nametert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5cccc(NCCO)c5)nc43)cc2)CCC1
InChIInChI=1S/C34H37N7O3/c1-33(2,3)44-32(43)40-34(16-6-17-34)23-10-12-25(13-11-23)41-30(26-9-5-18-37-29(26)35)39-28-15-14-27(38-31(28)41)22-7-4-8-24(21-22)36-19-20-42/h4-5,7-15,18,21,36,42H,6,16-17,19-20H2,1-3H3,(H2,35,37)(H,40,43)
InChIKeyHCUIEMCYDMUWFF-UHFFFAOYSA-N
XLogP6.04
TPSA140.21 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.72
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate (CID 71142528) is tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5cccc(NCCO)c5)nc43)cc2)CCC1.
What is the InChIKey of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?
The InChIKey is HCUIEMCYDMUWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O3/c1-33(2,3)44-32(43)40-34(16-6-17-34)23-10-12-25(13-11-23)41-30(26-9-5-18-37-29(26)35)39-28-15-14-27(38-31(28)41)22-7-4-8-24(21-22)36-19-20-42/h4-5,7-15,18,21,36,42H,6,16-17,19-20H2,1-3H3,(H2,35,37)(H,40,43).
What are the key properties of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate has a molecular weight of 591.72 g/mol, XLogP of 6.04, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 71142528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).