tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate

C23H28FN5O4S — CID 56592412

IUPACtert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c[nH]c3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc23)CC1
InChIInChI=1S/C23H28FN5O4S/c1-23(2,3)33-22(30)29-9-7-14(8-10-29)16-12-25-20-19(16)26-13-27-21(20)28-18-6-5-15(11-17(18)24)34(4,31)32/h5-6,11-14,25H,7-10H2,1-4H3,(H,26,27,28)
InChIKeyPTNZULVESMEULN-UHFFFAOYSA-N
MW489.57 g/mol
LogP4.36
Rot. Bonds4

About tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 56592412) has the molecular formula C23H28FN5O4S and a molecular weight of 489.57 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID56592412
Molecular FormulaC23H28FN5O4S
Molecular Weight489.57 g/mol
Exact Mass489.18
IUPAC Nametert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c[nH]c3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc23)CC1
InChIInChI=1S/C23H28FN5O4S/c1-23(2,3)33-22(30)29-9-7-14(8-10-29)16-12-25-20-19(16)26-13-27-21(20)28-18-6-5-15(11-17(18)24)34(4,31)32/h5-6,11-14,25H,7-10H2,1-4H3,(H,26,27,28)
InChIKeyPTNZULVESMEULN-UHFFFAOYSA-N
XLogP4.36
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

Tert-butyl 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylate
CID 25052772
tert-butyl 4-((1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)methyl)piperidine-1-carboxylate
CID 53630396
Tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)thieno[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 56592329
4-[4-(2-Fluoro-4-methanesulfonyl-phenylamino)-pyrazolo[3,4-d]pyrimidin-1-yl]-piperidine-1-carboxylic acid tert-butyl ester
CID 57544434
4-[6-(5-Methanesulfonyl-2,3-dihydro-indol-1-yl)-pyrimidin-4-ylamino]-piperidine-1-carboxylic acid tert-butyl ester
CID 58074125
5-[3-[(dimethylamino)methyl]phenyl]-3-(6-methylsulfonyl-1H-benzimidazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
CID 44526102
tert-butyl 4-((1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)methyl)piperidine-1-carboxylate
CID 54581118
3-[2-(4-methylsulfonylphenyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridine
CID 118735333
7-methyl-3-[2-(4-methylsulfonylphenyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridine
CID 118735335
2-(4-methylsulfonylphenyl)-N-pyridin-2-yl-3H-imidazo[4,5-c]pyridin-6-amine
CID 145977326
tert-butyl (1R,5S)-3-[[4-(4-methylsulfonylanilino)pyrimido[5,4-d]pyrimidin-8-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 145983474
tert-butyl (1S,5R)-3-[[4-(2-fluoro-4-methylsulfonylanilino)pyrimido[5,4-d]pyrimidin-8-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 145984093

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate (CID 56592412) is tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2c[nH]c3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc23)CC1.
What is the InChIKey of tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is PTNZULVESMEULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O4S/c1-23(2,3)33-22(30)29-9-7-14(8-10-29)16-12-25-20-19(16)26-13-27-21(20)28-18-6-5-15(11-17(18)24)34(4,31)32/h5-6,11-14,25H,7-10H2,1-4H3,(H,26,27,28).
What are the key properties of tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 489.57 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 56592412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).