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

C29H29ClN6O2 — CID 18619673

IUPACtert-butyl N-[2-[4-[2-[2-chloro-4-(3-methylpyrazol-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]ethyl]carbamate
SMILESCc1ccn(-c2ccc(-c3nc4cccnc4n3-c3ccc(CCNC(=O)OC(C)(C)C)cc3)c(Cl)c2)n1
InChIInChI=1S/C29H29ClN6O2/c1-19-14-17-35(34-19)22-11-12-23(24(30)18-22)26-33-25-6-5-15-31-27(25)36(26)21-9-7-20(8-10-21)13-16-32-28(37)38-29(2,3)4/h5-12,14-15,17-18H,13,16H2,1-4H3,(H,32,37)
InChIKeyMEJHCLFASGROBD-UHFFFAOYSA-N
MW529.04 g/mol
LogP6.30
Rot. Bonds6

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

tert-butyl N-[2-[4-[2-[2-chloro-4-(3-methylpyrazol-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]ethyl]carbamate (PubChem CID 18619673) has the molecular formula C29H29ClN6O2 and a molecular weight of 529.04 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[2-[2-chloro-4-(3-methylpyrazol-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[2-[2-chloro-4-(3-methylpyrazol-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]ethyl]carbamate
PubChem CID18619673
Molecular FormulaC29H29ClN6O2
Molecular Weight529.04 g/mol
Exact Mass528.20
IUPAC Nametert-butyl N-[2-[4-[2-[2-chloro-4-(3-methylpyrazol-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]ethyl]carbamate
SMILESCc1ccn(-c2ccc(-c3nc4cccnc4n3-c3ccc(CCNC(=O)OC(C)(C)C)cc3)c(Cl)c2)n1
InChIInChI=1S/C29H29ClN6O2/c1-19-14-17-35(34-19)22-11-12-23(24(30)18-22)26-33-25-6-5-15-31-27(25)36(26)21-9-7-20(8-10-21)13-16-32-28(37)38-29(2,3)4/h5-12,14-15,17-18H,13,16H2,1-4H3,(H,32,37)
InChIKeyMEJHCLFASGROBD-UHFFFAOYSA-N
XLogP6.30
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.04
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Diphenyl purine derivative 4
CID 72712999
tert-butyl N-(4-{4-[(3-chlorophenyl)amino]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}phenyl)carbamate
CID 5327845
Cct251455
CID 66547425
3-(4-Chloro-phenyl)-1,8-dimethyl-5-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-6,8-dihydro-1H-pyrazolo[3,4-b][1,4]diazepin-7-one
CID 10458486
1-(3-chlorophenyl)-3-(3-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl)phenyl)urea
CID 44587551
1,1-Dimethylethyl 6-[[2-chloro-4-(3-pyridinyl)phenyl]amino]-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 66546905
Tert-butyl 6-[2-chloro-4-(1-methylpyrazol-3-yl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 66547597
Tert-butyl 6-(2-chloroanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 68291366
tert-butyl 4-{[8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]amino}piperidine-1-carboxylate
CID 71457343
tert-butyl N-{1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]piperidin-4-yl}carbamate
CID 71459192
tert-butyl (3R)-3-{[8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]amino}piperidine-1-carboxylate
CID 71462716
Tert-butyl 6-[2-chloro-4-(1-methylpyrazol-4-yl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 76313983

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[2-[2-chloro-4-(3-methylpyrazol-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[2-[2-chloro-4-(3-methylpyrazol-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]ethyl]carbamate (CID 18619673) is tert-butyl N-[2-[4-[2-[2-chloro-4-(3-methylpyrazol-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[2-[2-chloro-4-(3-methylpyrazol-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[2-[2-chloro-4-(3-methylpyrazol-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]ethyl]carbamate is Cc1ccn(-c2ccc(-c3nc4cccnc4n3-c3ccc(CCNC(=O)OC(C)(C)C)cc3)c(Cl)c2)n1.
What is the InChIKey of tert-butyl N-[2-[4-[2-[2-chloro-4-(3-methylpyrazol-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]ethyl]carbamate?
The InChIKey is MEJHCLFASGROBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O2/c1-19-14-17-35(34-19)22-11-12-23(24(30)18-22)26-33-25-6-5-15-31-27(25)36(26)21-9-7-20(8-10-21)13-16-32-28(37)38-29(2,3)4/h5-12,14-15,17-18H,13,16H2,1-4H3,(H,32,37).
What are the key properties of tert-butyl N-[2-[4-[2-[2-chloro-4-(3-methylpyrazol-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]ethyl]carbamate?
tert-butyl N-[2-[4-[2-[2-chloro-4-(3-methylpyrazol-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]ethyl]carbamate has a molecular weight of 529.04 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[2-[2-chloro-4-(3-methylpyrazol-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]ethyl]carbamate is sourced from PubChem (CID 18619673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).