tert-butyl N-[3-[1-[4-(2-amino-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-2-chloro-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C34H41ClN8O4S — CID 176915178

IUPACtert-butyl N-[3-[1-[4-(2-amino-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-2-chloro-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(c1cccnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N1CCCc2c(N3CC4(CCc5sc(N)c(C#N)c54)C3)nc(Cl)nc21
InChIInChI=1S/C34H41ClN8O4S/c1-19(20-10-8-14-38-26(20)43(30(44)46-32(2,3)4)31(45)47-33(5,6)7)42-15-9-11-21-27(39-29(35)40-28(21)42)41-17-34(18-41)13-12-23-24(34)22(16-36)25(37)48-23/h8,10,14,19H,9,11-13,15,17-18,37H2,1-7H3
InChIKeySUGBUZZNDYGCJA-UHFFFAOYSA-N
MW693.27 g/mol
LogP6.93
Rot. Bonds4

About tert-butyl N-[3-[1-[4-(2-amino-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-2-chloro-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[3-[1-[4-(2-amino-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-2-chloro-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 176915178) has the molecular formula C34H41ClN8O4S and a molecular weight of 693.27 g/mol. Its IUPAC name is tert-butyl N-[3-[1-[4-(2-amino-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-2-chloro-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-[4-(2-amino-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-2-chloro-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID176915178
Molecular FormulaC34H41ClN8O4S
Molecular Weight693.27 g/mol
Exact Mass692.27
IUPAC Nametert-butyl N-[3-[1-[4-(2-amino-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-2-chloro-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(c1cccnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N1CCCc2c(N3CC4(CCc5sc(N)c(C#N)c54)C3)nc(Cl)nc21
InChIInChI=1S/C34H41ClN8O4S/c1-19(20-10-8-14-38-26(20)43(30(44)46-32(2,3)4)31(45)47-33(5,6)7)42-15-9-11-21-27(39-29(35)40-28(21)42)41-17-34(18-41)13-12-23-24(34)22(16-36)25(37)48-23/h8,10,14,19H,9,11-13,15,17-18,37H2,1-7H3
InChIKeySUGBUZZNDYGCJA-UHFFFAOYSA-N
XLogP6.93
TPSA150.80 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.27
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[3-[1-[4-(2-amino-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-2-chloro-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]-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-[3-[1-[4-(2-amino-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-2-chloro-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-[4-(2-amino-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-2-chloro-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 176915178) is tert-butyl N-[3-[1-[4-(2-amino-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-2-chloro-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-[4-(2-amino-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-2-chloro-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-[4-(2-amino-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-2-chloro-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(c1cccnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N1CCCc2c(N3CC4(CCc5sc(N)c(C#N)c54)C3)nc(Cl)nc21.
What is the InChIKey of tert-butyl N-[3-[1-[4-(2-amino-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-2-chloro-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is SUGBUZZNDYGCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN8O4S/c1-19(20-10-8-14-38-26(20)43(30(44)46-32(2,3)4)31(45)47-33(5,6)7)42-15-9-11-21-27(39-29(35)40-28(21)42)41-17-34(18-41)13-12-23-24(34)22(16-36)25(37)48-23/h8,10,14,19H,9,11-13,15,17-18,37H2,1-7H3.
What are the key properties of tert-butyl N-[3-[1-[4-(2-amino-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-2-chloro-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[3-[1-[4-(2-amino-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-2-chloro-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 693.27 g/mol, XLogP of 6.93, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-[4-(2-amino-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-2-chloro-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 176915178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).