tert-butyl N-[2-[2-chloro-4-(furan-2-ylmethylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethyl]-N-methylcarbamate

C25H38ClN5O4Si — CID 154681113

IUPACtert-butyl N-[2-[2-chloro-4-(furan-2-ylmethylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethyl]-N-methylcarbamate
SMILESCN(CCc1cc2c(NCc3ccco3)nc(Cl)nc2n1COCC[Si](C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H38ClN5O4Si/c1-25(2,3)35-24(32)30(4)11-10-18-15-20-21(27-16-19-9-8-12-34-19)28-23(26)29-22(20)31(18)17-33-13-14-36(5,6)7/h8-9,12,15H,10-11,13-14,16-17H2,1-7H3,(H,27,28,29)
InChIKeyLPVRZACNZHMSKT-UHFFFAOYSA-N
MW536.15 g/mol
LogP6.01
Rot. Bonds11

About tert-butyl N-[2-[2-chloro-4-(furan-2-ylmethylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethyl]-N-methylcarbamate

tert-butyl N-[2-[2-chloro-4-(furan-2-ylmethylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethyl]-N-methylcarbamate (PubChem CID 154681113) has the molecular formula C25H38ClN5O4Si and a molecular weight of 536.15 g/mol. Its IUPAC name is tert-butyl N-[2-[2-chloro-4-(furan-2-ylmethylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-chloro-4-(furan-2-ylmethylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethyl]-N-methylcarbamate
PubChem CID154681113
Molecular FormulaC25H38ClN5O4Si
Molecular Weight536.15 g/mol
Exact Mass535.24
IUPAC Nametert-butyl N-[2-[2-chloro-4-(furan-2-ylmethylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethyl]-N-methylcarbamate
SMILESCN(CCc1cc2c(NCc3ccco3)nc(Cl)nc2n1COCC[Si](C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H38ClN5O4Si/c1-25(2,3)35-24(32)30(4)11-10-18-15-20-21(27-16-19-9-8-12-34-19)28-23(26)29-22(20)31(18)17-33-13-14-36(5,6)7/h8-9,12,15H,10-11,13-14,16-17H2,1-7H3,(H,27,28,29)
InChIKeyLPVRZACNZHMSKT-UHFFFAOYSA-N
XLogP6.01
TPSA94.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.15
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[2-chloro-4-(furan-2-ylmethylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethyl]-N-methylcarbamate with MolForge

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Related Compounds

2-[2-chloro-4-(furan-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylacetamide
CID 134480903
3-[2-chloro-4-(furan-2-ylmethylamino)-7-methoxyquinazolin-6-yl]oxypropanoic acid
CID 171562086
2-chloro-N-(furan-2-ylmethyl)-6-methoxyquinazolin-4-amine
CID 171562066
tert-butyl N-[1-[6-chloro-4-(furan-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate
CID 156702013
tert-butyl N-[(2S)-1-[2-chloro-4-(furan-2-ylmethylamino)-5-methyl-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]propan-2-yl]carbamate
CID 164756023
tert-butyl N-[3-[1-(furan-2-yl)ethylamino]propyl]-N-methylcarbamate
CID 103781251
2-chloro-4-(furan-2-ylmethylamino)-N-(2-hydroxyethyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 134480566
2-[2-chloro-4-(furan-2-ylmethylamino)-7-methoxyquinazolin-6-yl]oxyethanol
CID 171562096
2-chloro-4-(furan-2-ylmethylamino)quinazolin-8-ol
CID 171561832
tert-butyl N-[2-(furan-2-ylmethylamino)ethyl]-N-propan-2-ylcarbamate
CID 107245973
6-chloro-2-(3-chloropropyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
CID 162354492
(2R)-2-(4-tert-butylphenoxy)-N-(furan-2-ylmethyl)propanamide
CID 973402

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-chloro-4-(furan-2-ylmethylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[2-chloro-4-(furan-2-ylmethylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethyl]-N-methylcarbamate (CID 154681113) is tert-butyl N-[2-[2-chloro-4-(furan-2-ylmethylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[2-chloro-4-(furan-2-ylmethylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[2-chloro-4-(furan-2-ylmethylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethyl]-N-methylcarbamate is CN(CCc1cc2c(NCc3ccco3)nc(Cl)nc2n1COCC[Si](C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-chloro-4-(furan-2-ylmethylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethyl]-N-methylcarbamate?
The InChIKey is LPVRZACNZHMSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38ClN5O4Si/c1-25(2,3)35-24(32)30(4)11-10-18-15-20-21(27-16-19-9-8-12-34-19)28-23(26)29-22(20)31(18)17-33-13-14-36(5,6)7/h8-9,12,15H,10-11,13-14,16-17H2,1-7H3,(H,27,28,29).
What are the key properties of tert-butyl N-[2-[2-chloro-4-(furan-2-ylmethylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[2-chloro-4-(furan-2-ylmethylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethyl]-N-methylcarbamate has a molecular weight of 536.15 g/mol, XLogP of 6.01, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-chloro-4-(furan-2-ylmethylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 154681113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).