tert-butyl N-[(2S)-1-[4-amino-6-bromo-5-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]but-3-en-2-yl]carbamate;tert-butyl N-[(7S)-4-amino-6-methylidene-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]carbamate;sulfane

C54H59BrN14O6S2 — CID 165068390

IUPACtert-butyl N-[(2S)-1-[4-amino-6-bromo-5-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]but-3-en-2-yl]carbamate;tert-butyl N-[(7S)-4-amino-6-methylidene-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]carbamate;sulfane
SMILESC=C1c2c(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)ncnc3n2C[C@H]1NC(=O)OC(C)(C)C.C=C[C@@H](Cn1c(Br)c(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)ncnc21)NC(=O)OC(C)(C)C.S.S
InChIInChI=1S/C27H28BrN7O3.C27H27N7O3.2H2S/c1-5-18(33-26(37)38-27(2,3)4)14-35-22(28)20(21-23(29)31-15-32-24(21)35)16-9-11-17(12-10-16)25(36)34-19-8-6-7-13-30-19;1-15-18(32-26(36)37-27(2,3)4)13-34-22(15)20(21-23(28)30-14-31-24(21)34)16-8-10-17(11-9-16)25(35)33-19-7-5-6-12-29-19;;/h5-13,15,18H,1,14H2,2-4H3,(H,33,37)(H2,29,31,32)(H,30,34,36);5-12,14,18H,1,13H2,2-4H3,(H,32,36)(H2,28,30,31)(H,29,33,35);2*1H2/t2*18-;;/m01../s1
InChIKeySIONKJXZUSZGTL-UNNNNMLESA-N
MW1144.20 g/mol
LogP9.64
Rot. Bonds11

About tert-butyl N-[(2S)-1-[4-amino-6-bromo-5-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]but-3-en-2-yl]carbamate;tert-butyl N-[(7S)-4-amino-6-methylidene-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]carbamate;sulfane

tert-butyl N-[(2S)-1-[4-amino-6-bromo-5-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]but-3-en-2-yl]carbamate;tert-butyl N-[(7S)-4-amino-6-methylidene-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]carbamate;sulfane (PubChem CID 165068390) has the molecular formula C54H59BrN14O6S2 and a molecular weight of 1144.20 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-amino-6-bromo-5-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]but-3-en-2-yl]carbamate;tert-butyl N-[(7S)-4-amino-6-methylidene-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]carbamate;sulfane.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-amino-6-bromo-5-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]but-3-en-2-yl]carbamate;tert-butyl N-[(7S)-4-amino-6-methylidene-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]carbamate;sulfane
PubChem CID165068390
Molecular FormulaC54H59BrN14O6S2
Molecular Weight1144.20 g/mol
Exact Mass1142.34
IUPAC Nametert-butyl N-[(2S)-1-[4-amino-6-bromo-5-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]but-3-en-2-yl]carbamate;tert-butyl N-[(7S)-4-amino-6-methylidene-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]carbamate;sulfane
SMILESC=C1c2c(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)ncnc3n2C[C@H]1NC(=O)OC(C)(C)C.C=C[C@@H](Cn1c(Br)c(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)ncnc21)NC(=O)OC(C)(C)C.S.S
InChIInChI=1S/C27H28BrN7O3.C27H27N7O3.2H2S/c1-5-18(33-26(37)38-27(2,3)4)14-35-22(28)20(21-23(29)31-15-32-24(21)35)16-9-11-17(12-10-16)25(36)34-19-8-6-7-13-30-19;1-15-18(32-26(36)37-27(2,3)4)13-34-22(15)20(21-23(28)30-14-31-24(21)34)16-8-10-17(11-9-16)25(35)33-19-7-5-6-12-29-19;;/h5-13,15,18H,1,14H2,2-4H3,(H,33,37)(H2,29,31,32)(H,30,34,36);5-12,14,18H,1,13H2,2-4H3,(H,32,36)(H2,28,30,31)(H,29,33,35);2*1H2/t2*18-;;/m01../s1
InChIKeySIONKJXZUSZGTL-UNNNNMLESA-N
XLogP9.64
TPSA274.10 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001144.20
LogP ≤ 59.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-[4-amino-6-bromo-5-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]but-3-en-2-yl]carbamate;tert-butyl N-[(7S)-4-amino-6-methylidene-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]carbamate;sulfane with MolForge

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Related Compounds

tert-butyl N-[1-[4-amino-6-bromo-5-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]but-3-en-2-yl]carbamate
CID 175229494
tert-butyl N-[(7S)-4-amino-6-methylidene-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]carbamate
CID 155238916
tert-butyl N-[(2S)-1-(4-amino-6-bromo-5-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate
CID 121299001
methyl 4-[4-amino-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate
CID 134551047
tert-butyl 6-[4-amino-3-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 138660519
methyl 4-[4-amino-6-bromo-7-[(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate
CID 142357212
4-[4-amino-1-[(1S,4R,6S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide
CID 142741834
4-[4-amino-1-(1-prop-2-enoylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide
CID 118696689
tert-butyl N-[(8S)-4-amino-9-deuterio-6-methylidene-5-quinolin-3-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-8-yl]carbamate
CID 175855078
4-[4-amino-1-[(1R,4R,6R)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide
CID 139452604
4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide
CID 159978615
N-(4-amino-6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl)-4-[methyl(propan-2-yl)amino]but-2-enamide
CID 142747809

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-amino-6-bromo-5-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]but-3-en-2-yl]carbamate;tert-butyl N-[(7S)-4-amino-6-methylidene-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]carbamate;sulfane?
The IUPAC name of tert-butyl N-[(2S)-1-[4-amino-6-bromo-5-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]but-3-en-2-yl]carbamate;tert-butyl N-[(7S)-4-amino-6-methylidene-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]carbamate;sulfane (CID 165068390) is tert-butyl N-[(2S)-1-[4-amino-6-bromo-5-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]but-3-en-2-yl]carbamate;tert-butyl N-[(7S)-4-amino-6-methylidene-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]carbamate;sulfane.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-amino-6-bromo-5-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]but-3-en-2-yl]carbamate;tert-butyl N-[(7S)-4-amino-6-methylidene-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]carbamate;sulfane?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-amino-6-bromo-5-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]but-3-en-2-yl]carbamate;tert-butyl N-[(7S)-4-amino-6-methylidene-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]carbamate;sulfane is C=C1c2c(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)ncnc3n2C[C@H]1NC(=O)OC(C)(C)C.C=C[C@@H](Cn1c(Br)c(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)ncnc21)NC(=O)OC(C)(C)C.S.S.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-amino-6-bromo-5-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]but-3-en-2-yl]carbamate;tert-butyl N-[(7S)-4-amino-6-methylidene-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]carbamate;sulfane?
The InChIKey is SIONKJXZUSZGTL-UNNNNMLESA-N. The full InChI is InChI=1S/C27H28BrN7O3.C27H27N7O3.2H2S/c1-5-18(33-26(37)38-27(2,3)4)14-35-22(28)20(21-23(29)31-15-32-24(21)35)16-9-11-17(12-10-16)25(36)34-19-8-6-7-13-30-19;1-15-18(32-26(36)37-27(2,3)4)13-34-22(15)20(21-23(28)30-14-31-24(21)34)16-8-10-17(11-9-16)25(35)33-19-7-5-6-12-29-19;;/h5-13,15,18H,1,14H2,2-4H3,(H,33,37)(H2,29,31,32)(H,30,34,36);5-12,14,18H,1,13H2,2-4H3,(H,32,36)(H2,28,30,31)(H,29,33,35);2*1H2/t2*18-;;/m01../s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-amino-6-bromo-5-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]but-3-en-2-yl]carbamate;tert-butyl N-[(7S)-4-amino-6-methylidene-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]carbamate;sulfane?
tert-butyl N-[(2S)-1-[4-amino-6-bromo-5-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]but-3-en-2-yl]carbamate;tert-butyl N-[(7S)-4-amino-6-methylidene-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]carbamate;sulfane has a molecular weight of 1144.20 g/mol, XLogP of 9.64, 11 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-amino-6-bromo-5-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]but-3-en-2-yl]carbamate;tert-butyl N-[(7S)-4-amino-6-methylidene-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]carbamate;sulfane is sourced from PubChem (CID 165068390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).