tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate

C24H31N5O4S — CID 86706473

IUPACtert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(NC4CCCCN(C(=O)OC(C)(C)C)C4)ncnc32)cc1
InChIInChI=1S/C24H31N5O4S/c1-17-8-10-19(11-9-17)34(31,32)29-14-12-20-21(25-16-26-22(20)29)27-18-7-5-6-13-28(15-18)23(30)33-24(2,3)4/h8-12,14,16,18H,5-7,13,15H2,1-4H3,(H,25,26,27)
InChIKeyQUXKIXUEIZJHER-UHFFFAOYSA-N
MW485.61 g/mol
LogP4.18
Rot. Bonds4

About tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate

tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate (PubChem CID 86706473) has the molecular formula C24H31N5O4S and a molecular weight of 485.61 g/mol. Its IUPAC name is tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate
PubChem CID86706473
Molecular FormulaC24H31N5O4S
Molecular Weight485.61 g/mol
Exact Mass485.21
IUPAC Nametert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(NC4CCCCN(C(=O)OC(C)(C)C)C4)ncnc32)cc1
InChIInChI=1S/C24H31N5O4S/c1-17-8-10-19(11-9-17)34(31,32)29-14-12-20-21(25-16-26-22(20)29)27-18-7-5-6-13-28(15-18)23(30)33-24(2,3)4/h8-12,14,16,18H,5-7,13,15H2,1-4H3,(H,25,26,27)
InChIKeyQUXKIXUEIZJHER-UHFFFAOYSA-N
XLogP4.18
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate with MolForge

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Related Compounds

benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 118906723
2-(2-fluoroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 118890657
1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone
CID 118906697
1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone
CID 118890516
2-[3,5-bis(trifluoromethyl)anilino]-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 118890659
tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate
CID 67516049
N-(azepan-3-yl)-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl 3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl]ethanone
CID 159209801
2-[2-[[bis(2-methylpropyl)amino]methyl]anilino]-1-[(3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 160577939
tert-butyl N-[(3R)-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 129395712
tert-butyl 4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 175392827
N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2-[2-(piperidin-1-ylmethyl)anilino]-1-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 158685150
[(6R,8aS)-6-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl]-tert-butylcarbamic acid
CID 118890593

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate (CID 86706473) is tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate is Cc1ccc(S(=O)(=O)n2ccc3c(NC4CCCCN(C(=O)OC(C)(C)C)C4)ncnc32)cc1.
What is the InChIKey of tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate?
The InChIKey is QUXKIXUEIZJHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4S/c1-17-8-10-19(11-9-17)34(31,32)29-14-12-20-21(25-16-26-22(20)29)27-18-7-5-6-13-28(15-18)23(30)33-24(2,3)4/h8-12,14,16,18H,5-7,13,15H2,1-4H3,(H,25,26,27).
What are the key properties of tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate?
tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate has a molecular weight of 485.61 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate is sourced from PubChem (CID 86706473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).