tert-butyl N-[2-[4-[(3-amino-2-pyridinyl)amino]phenyl]ethyl]carbamate;2-[4-[2-[2-chloro-4-(3-methylpyrazol-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]ethylcarbamic acid

C43H45ClN10O4 — CID 70165030

IUPACtert-butyl N-[2-[4-[(3-amino-2-pyridinyl)amino]phenyl]ethyl]carbamate;2-[4-[2-[2-chloro-4-(3-methylpyrazol-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]ethylcarbamic acid
SMILESCC(C)(C)OC(=O)NCCc1ccc(Nc2ncccc2N)cc1.Cc1ccn(-c2ccc(-c3nc4cccnc4n3-c3ccc(CCNC(=O)O)cc3)c(Cl)c2)n1
InChIInChI=1S/C25H21ClN6O2.C18H24N4O2/c1-16-11-14-31(30-16)19-8-9-20(21(26)15-19)23-29-22-3-2-12-27-24(22)32(23)18-6-4-17(5-7-18)10-13-28-25(33)34;1-18(2,3)24-17(23)21-12-10-13-6-8-14(9-7-13)22-16-15(19)5-4-11-20-16/h2-9,11-12,14-15,28H,10,13H2,1H3,(H,33,34);4-9,11H,10,12,19H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyNIWOFNOOZTYJHX-UHFFFAOYSA-N
MW801.35 g/mol
LogP8.52
Rot. Bonds11

About tert-butyl N-[2-[4-[(3-amino-2-pyridinyl)amino]phenyl]ethyl]carbamate;2-[4-[2-[2-chloro-4-(3-methylpyrazol-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]ethylcarbamic acid

tert-butyl N-[2-[4-[(3-amino-2-pyridinyl)amino]phenyl]ethyl]carbamate;2-[4-[2-[2-chloro-4-(3-methylpyrazol-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]ethylcarbamic acid (PubChem CID 70165030) has the molecular formula C43H45ClN10O4 and a molecular weight of 801.35 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(3-amino-2-pyridinyl)amino]phenyl]ethyl]carbamate;2-[4-[2-[2-chloro-4-(3-methylpyrazol-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]ethylcarbamic acid.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[(3-amino-2-pyridinyl)amino]phenyl]ethyl]carbamate;2-[4-[2-[2-chloro-4-(3-methylpyrazol-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]ethylcarbamic acid
PubChem CID70165030
Molecular FormulaC43H45ClN10O4
Molecular Weight801.35 g/mol
Exact Mass800.33
IUPAC Nametert-butyl N-[2-[4-[(3-amino-2-pyridinyl)amino]phenyl]ethyl]carbamate;2-[4-[2-[2-chloro-4-(3-methylpyrazol-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]ethylcarbamic acid
SMILESCC(C)(C)OC(=O)NCCc1ccc(Nc2ncccc2N)cc1.Cc1ccn(-c2ccc(-c3nc4cccnc4n3-c3ccc(CCNC(=O)O)cc3)c(Cl)c2)n1
InChIInChI=1S/C25H21ClN6O2.C18H24N4O2/c1-16-11-14-31(30-16)19-8-9-20(21(26)15-19)23-29-22-3-2-12-27-24(22)32(23)18-6-4-17(5-7-18)10-13-28-25(33)34;1-18(2,3)24-17(23)21-12-10-13-6-8-14(9-7-13)22-16-15(19)5-4-11-20-16/h2-9,11-12,14-15,28H,10,13H2,1H3,(H,33,34);4-9,11H,10,12,19H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyNIWOFNOOZTYJHX-UHFFFAOYSA-N
XLogP8.52
TPSA187.13 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.35
LogP ≤ 58.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[2-[4-[(3-amino-2-pyridinyl)amino]phenyl]ethyl]carbamate;2-[4-[2-[2-chloro-4-(3-methylpyrazol-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]ethylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[(3-amino-2-pyridinyl)amino]phenyl]ethyl]carbamate;2-[4-[2-[2-chloro-4-(3-methylpyrazol-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]ethylcarbamic acid?
The IUPAC name of tert-butyl N-[2-[4-[(3-amino-2-pyridinyl)amino]phenyl]ethyl]carbamate;2-[4-[2-[2-chloro-4-(3-methylpyrazol-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]ethylcarbamic acid (CID 70165030) is tert-butyl N-[2-[4-[(3-amino-2-pyridinyl)amino]phenyl]ethyl]carbamate;2-[4-[2-[2-chloro-4-(3-methylpyrazol-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]ethylcarbamic acid.
What is the SMILES notation for tert-butyl N-[2-[4-[(3-amino-2-pyridinyl)amino]phenyl]ethyl]carbamate;2-[4-[2-[2-chloro-4-(3-methylpyrazol-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]ethylcarbamic acid?
The canonical SMILES for tert-butyl N-[2-[4-[(3-amino-2-pyridinyl)amino]phenyl]ethyl]carbamate;2-[4-[2-[2-chloro-4-(3-methylpyrazol-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]ethylcarbamic acid is CC(C)(C)OC(=O)NCCc1ccc(Nc2ncccc2N)cc1.Cc1ccn(-c2ccc(-c3nc4cccnc4n3-c3ccc(CCNC(=O)O)cc3)c(Cl)c2)n1.
What is the InChIKey of tert-butyl N-[2-[4-[(3-amino-2-pyridinyl)amino]phenyl]ethyl]carbamate;2-[4-[2-[2-chloro-4-(3-methylpyrazol-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]ethylcarbamic acid?
The InChIKey is NIWOFNOOZTYJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O2.C18H24N4O2/c1-16-11-14-31(30-16)19-8-9-20(21(26)15-19)23-29-22-3-2-12-27-24(22)32(23)18-6-4-17(5-7-18)10-13-28-25(33)34;1-18(2,3)24-17(23)21-12-10-13-6-8-14(9-7-13)22-16-15(19)5-4-11-20-16/h2-9,11-12,14-15,28H,10,13H2,1H3,(H,33,34);4-9,11H,10,12,19H2,1-3H3,(H,20,22)(H,21,23).
What are the key properties of tert-butyl N-[2-[4-[(3-amino-2-pyridinyl)amino]phenyl]ethyl]carbamate;2-[4-[2-[2-chloro-4-(3-methylpyrazol-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]ethylcarbamic acid?
tert-butyl N-[2-[4-[(3-amino-2-pyridinyl)amino]phenyl]ethyl]carbamate;2-[4-[2-[2-chloro-4-(3-methylpyrazol-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]ethylcarbamic acid has a molecular weight of 801.35 g/mol, XLogP of 8.52, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[(3-amino-2-pyridinyl)amino]phenyl]ethyl]carbamate;2-[4-[2-[2-chloro-4-(3-methylpyrazol-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]ethylcarbamic acid is sourced from PubChem (CID 70165030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).