tert-butyl N-[5-[[[6-chloro-2-[(2-methylimidazo[1,2-a]pyridin-6-yl)methyl]pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]-4,6-dimethyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C33H39ClN8O4 — CID 118482399

IUPACtert-butyl N-[5-[[[6-chloro-2-[(2-methylimidazo[1,2-a]pyridin-6-yl)methyl]pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]-4,6-dimethyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1cn2cc(Cn3cc4c(NCc5c(C)cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc5C)nc(Cl)cc4n3)ccc2n1
InChIInChI=1S/C33H39ClN8O4/c1-19-12-28(42(30(43)45-32(4,5)6)31(44)46-33(7,8)9)37-21(3)23(19)14-35-29-24-18-41(39-25(24)13-26(34)38-29)17-22-10-11-27-36-20(2)15-40(27)16-22/h10-13,15-16,18H,14,17H2,1-9H3,(H,35,38)
InChIKeyDEOGVBKPSFLDNH-UHFFFAOYSA-N
MW647.18 g/mol
LogP7.39
Rot. Bonds6

About tert-butyl N-[5-[[[6-chloro-2-[(2-methylimidazo[1,2-a]pyridin-6-yl)methyl]pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]-4,6-dimethyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-[[[6-chloro-2-[(2-methylimidazo[1,2-a]pyridin-6-yl)methyl]pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]-4,6-dimethyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 118482399) has the molecular formula C33H39ClN8O4 and a molecular weight of 647.18 g/mol. Its IUPAC name is tert-butyl N-[5-[[[6-chloro-2-[(2-methylimidazo[1,2-a]pyridin-6-yl)methyl]pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]-4,6-dimethyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[[6-chloro-2-[(2-methylimidazo[1,2-a]pyridin-6-yl)methyl]pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]-4,6-dimethyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID118482399
Molecular FormulaC33H39ClN8O4
Molecular Weight647.18 g/mol
Exact Mass646.28
IUPAC Nametert-butyl N-[5-[[[6-chloro-2-[(2-methylimidazo[1,2-a]pyridin-6-yl)methyl]pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]-4,6-dimethyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1cn2cc(Cn3cc4c(NCc5c(C)cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc5C)nc(Cl)cc4n3)ccc2n1
InChIInChI=1S/C33H39ClN8O4/c1-19-12-28(42(30(43)45-32(4,5)6)31(44)46-33(7,8)9)37-21(3)23(19)14-35-29-24-18-41(39-25(24)13-26(34)38-29)17-22-10-11-27-36-20(2)15-40(27)16-22/h10-13,15-16,18H,14,17H2,1-9H3,(H,35,38)
InChIKeyDEOGVBKPSFLDNH-UHFFFAOYSA-N
XLogP7.39
TPSA128.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500647.18
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-[[[6-chloro-2-[(2-methylimidazo[1,2-a]pyridin-6-yl)methyl]pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]-4,6-dimethyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[[6-chloro-2-[(2-methylimidazo[1,2-a]pyridin-6-yl)methyl]pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]-4,6-dimethyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[[6-chloro-2-[(2-methylimidazo[1,2-a]pyridin-6-yl)methyl]pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]-4,6-dimethyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 118482399) is tert-butyl N-[5-[[[6-chloro-2-[(2-methylimidazo[1,2-a]pyridin-6-yl)methyl]pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]-4,6-dimethyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[[6-chloro-2-[(2-methylimidazo[1,2-a]pyridin-6-yl)methyl]pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]-4,6-dimethyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[[6-chloro-2-[(2-methylimidazo[1,2-a]pyridin-6-yl)methyl]pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]-4,6-dimethyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1cn2cc(Cn3cc4c(NCc5c(C)cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc5C)nc(Cl)cc4n3)ccc2n1.
What is the InChIKey of tert-butyl N-[5-[[[6-chloro-2-[(2-methylimidazo[1,2-a]pyridin-6-yl)methyl]pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]-4,6-dimethyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is DEOGVBKPSFLDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClN8O4/c1-19-12-28(42(30(43)45-32(4,5)6)31(44)46-33(7,8)9)37-21(3)23(19)14-35-29-24-18-41(39-25(24)13-26(34)38-29)17-22-10-11-27-36-20(2)15-40(27)16-22/h10-13,15-16,18H,14,17H2,1-9H3,(H,35,38).
What are the key properties of tert-butyl N-[5-[[[6-chloro-2-[(2-methylimidazo[1,2-a]pyridin-6-yl)methyl]pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]-4,6-dimethyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[5-[[[6-chloro-2-[(2-methylimidazo[1,2-a]pyridin-6-yl)methyl]pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]-4,6-dimethyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 647.18 g/mol, XLogP of 7.39, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[[6-chloro-2-[(2-methylimidazo[1,2-a]pyridin-6-yl)methyl]pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]-4,6-dimethyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 118482399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).