tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate

C32H38FN9O4S — CID 146662625

IUPACtert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1nc2ccc(N)cc2[nH]1)CCc1nc2c(N(Cc3ncccc3F)C(=O)OC(C)(C)C)ncnc2s1
InChIInChI=1S/C32H38FN9O4S/c1-31(2,3)45-29(43)41(14-11-24-38-21-10-9-19(34)16-22(21)39-24)15-12-25-40-26-27(36-18-37-28(26)47-25)42(30(44)46-32(4,5)6)17-23-20(33)8-7-13-35-23/h7-10,13,16,18H,11-12,14-15,17,34H2,1-6H3,(H,38,39)
InChIKeyKDBXIHWTKRFRGV-UHFFFAOYSA-N
MW663.78 g/mol
LogP6.04
Rot. Bonds9

About tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate

tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate (PubChem CID 146662625) has the molecular formula C32H38FN9O4S and a molecular weight of 663.78 g/mol. Its IUPAC name is tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
PubChem CID146662625
Molecular FormulaC32H38FN9O4S
Molecular Weight663.78 g/mol
Exact Mass663.28
IUPAC Nametert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1nc2ccc(N)cc2[nH]1)CCc1nc2c(N(Cc3ncccc3F)C(=O)OC(C)(C)C)ncnc2s1
InChIInChI=1S/C32H38FN9O4S/c1-31(2,3)45-29(43)41(14-11-24-38-21-10-9-19(34)16-22(21)39-24)15-12-25-40-26-27(36-18-37-28(26)47-25)42(30(44)46-32(4,5)6)17-23-20(33)8-7-13-35-23/h7-10,13,16,18H,11-12,14-15,17,34H2,1-6H3,(H,38,39)
InChIKeyKDBXIHWTKRFRGV-UHFFFAOYSA-N
XLogP6.04
TPSA165.34 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate (CID 146662625) is tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)N(CCc1nc2ccc(N)cc2[nH]1)CCc1nc2c(N(Cc3ncccc3F)C(=O)OC(C)(C)C)ncnc2s1.
What is the InChIKey of tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate?
The InChIKey is KDBXIHWTKRFRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN9O4S/c1-31(2,3)45-29(43)41(14-11-24-38-21-10-9-19(34)16-22(21)39-24)15-12-25-40-26-27(36-18-37-28(26)47-25)42(30(44)46-32(4,5)6)17-23-20(33)8-7-13-35-23/h7-10,13,16,18H,11-12,14-15,17,34H2,1-6H3,(H,38,39).
What are the key properties of tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate?
tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate has a molecular weight of 663.78 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate is sourced from PubChem (CID 146662625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).