tert-butyl N-[6-[(3-bromo-2-pyridinyl)-hydroxymethyl]-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C29H28BrN5O5S — CID 59278007

IUPACtert-butyl N-[6-[(3-bromo-2-pyridinyl)-hydroxymethyl]-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(-c2cccc(C#N)c2)nc2sc(C(O)c3ncccc3Br)cc12
InChIInChI=1S/C29H28BrN5O5S/c1-28(2,3)39-26(37)35(27(38)40-29(4,5)6)24-18-14-20(22(36)21-19(30)11-8-12-32-21)41-25(18)34-23(33-24)17-10-7-9-16(13-17)15-31/h7-14,22,36H,1-6H3
InChIKeyZMBCBHLCBOJCOJ-UHFFFAOYSA-N
MW638.54 g/mol
LogP7.15
Rot. Bonds4

About tert-butyl N-[6-[(3-bromo-2-pyridinyl)-hydroxymethyl]-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[6-[(3-bromo-2-pyridinyl)-hydroxymethyl]-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 59278007) has the molecular formula C29H28BrN5O5S and a molecular weight of 638.54 g/mol. Its IUPAC name is tert-butyl N-[6-[(3-bromo-2-pyridinyl)-hydroxymethyl]-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[(3-bromo-2-pyridinyl)-hydroxymethyl]-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID59278007
Molecular FormulaC29H28BrN5O5S
Molecular Weight638.54 g/mol
Exact Mass637.10
IUPAC Nametert-butyl N-[6-[(3-bromo-2-pyridinyl)-hydroxymethyl]-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(-c2cccc(C#N)c2)nc2sc(C(O)c3ncccc3Br)cc12
InChIInChI=1S/C29H28BrN5O5S/c1-28(2,3)39-26(37)35(27(38)40-29(4,5)6)24-18-14-20(22(36)21-19(30)11-8-12-32-21)41-25(18)34-23(33-24)17-10-7-9-16(13-17)15-31/h7-14,22,36H,1-6H3
InChIKeyZMBCBHLCBOJCOJ-UHFFFAOYSA-N
XLogP7.15
TPSA138.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.54
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[(3-bromo-2-pyridinyl)-hydroxymethyl]-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[6-[(3-bromo-2-pyridinyl)-hydroxymethyl]-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 59278007) is tert-butyl N-[6-[(3-bromo-2-pyridinyl)-hydroxymethyl]-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[(3-bromo-2-pyridinyl)-hydroxymethyl]-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[(3-bromo-2-pyridinyl)-hydroxymethyl]-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(-c2cccc(C#N)c2)nc2sc(C(O)c3ncccc3Br)cc12.
What is the InChIKey of tert-butyl N-[6-[(3-bromo-2-pyridinyl)-hydroxymethyl]-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is ZMBCBHLCBOJCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrN5O5S/c1-28(2,3)39-26(37)35(27(38)40-29(4,5)6)24-18-14-20(22(36)21-19(30)11-8-12-32-21)41-25(18)34-23(33-24)17-10-7-9-16(13-17)15-31/h7-14,22,36H,1-6H3.
What are the key properties of tert-butyl N-[6-[(3-bromo-2-pyridinyl)-hydroxymethyl]-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[6-[(3-bromo-2-pyridinyl)-hydroxymethyl]-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 638.54 g/mol, XLogP of 7.15, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[(3-bromo-2-pyridinyl)-hydroxymethyl]-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 59278007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).