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

C29H36ClN5O5S — CID 164756023

IUPACtert-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
SMILESCc1cc(C)c(S(=O)(=O)n2c(C[C@H](C)NC(=O)OC(C)(C)C)c(C)c3c(NCc4ccco4)nc(Cl)nc32)c(C)c1
InChIInChI=1S/C29H36ClN5O5S/c1-16-12-17(2)24(18(3)13-16)41(37,38)35-22(14-19(4)32-28(36)40-29(6,7)8)20(5)23-25(33-27(30)34-26(23)35)31-15-21-10-9-11-39-21/h9-13,19H,14-15H2,1-8H3,(H,32,36)(H,31,33,34)/t19-/m0/s1
InChIKeyUTCSDIRACIBMFM-IBGZPJMESA-N
MW602.16 g/mol
LogP6.22
Rot. Bonds8

About 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

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 (PubChem CID 164756023) has the molecular formula C29H36ClN5O5S and a molecular weight of 602.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID164756023
Molecular FormulaC29H36ClN5O5S
Molecular Weight602.16 g/mol
Exact Mass601.21
IUPAC Nametert-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
SMILESCc1cc(C)c(S(=O)(=O)n2c(C[C@H](C)NC(=O)OC(C)(C)C)c(C)c3c(NCc4ccco4)nc(Cl)nc32)c(C)c1
InChIInChI=1S/C29H36ClN5O5S/c1-16-12-17(2)24(18(3)13-16)41(37,38)35-22(14-19(4)32-28(36)40-29(6,7)8)20(5)23-25(33-27(30)34-26(23)35)31-15-21-10-9-11-39-21/h9-13,19H,14-15H2,1-8H3,(H,32,36)(H,31,33,34)/t19-/m0/s1
InChIKeyUTCSDIRACIBMFM-IBGZPJMESA-N
XLogP6.22
TPSA128.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.16
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

6-(2-aminopropyl)-2-chloro-N-(furan-2-ylmethyl)-5,7-dimethylpyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 175574719
[2-chloro-5-fluoro-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl] N-(furan-2-ylmethyl)carbamate
CID 155059834
tert-butyl N-[6-[2-chloro-4-(furan-2-ylmethylamino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(difluoromethyl)cyclohex-3-en-1-yl]carbamate
CID 178114384
tert-butyl N-[6-[2-chloro-4-(furan-2-ylmethylamino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate
CID 178114448
6-(2-aminopropyl)-2-chloro-7-ethyl-5-fluoro-N-(furan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 175574671
(2S)-3-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734631
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
tert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxohexan-3-yl]carbamate
CID 15287861
2-[2-chloro-4-(furan-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylacetamide
CID 134480903
2-[(2S)-2-aminopropyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine;tert-butyl N-[5-chloro-3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[5-chloro-3-methyl-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tris(carbon dioxide)
CID 165058916
2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-(furan-2-ylmethyl)propanamide
CID 114581661
6-[(2R,3S)-2-amino-3-methylpentyl]-2-chloro-N-(furan-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 164865754

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c(S(=O)(=O)n2c(C[C@H](C)NC(=O)OC(C)(C)C)c(C)c3c(NCc4ccco4)nc(Cl)nc32)c(C)c1.
What is the InChIKey of 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?
The InChIKey is UTCSDIRACIBMFM-IBGZPJMESA-N. The full InChI is InChI=1S/C29H36ClN5O5S/c1-16-12-17(2)24(18(3)13-16)41(37,38)35-22(14-19(4)32-28(36)40-29(6,7)8)20(5)23-25(33-27(30)34-26(23)35)31-15-21-10-9-11-39-21/h9-13,19H,14-15H2,1-8H3,(H,32,36)(H,31,33,34)/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 602.16 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164756023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).