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

C24H30FN5O4S — CID 56592414

IUPACtert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCn1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncnc(Nc3ccc(S(C)(=O)=O)cc3F)c21
InChIInChI=1S/C24H30FN5O4S/c1-24(2,3)34-23(31)30-10-8-15(9-11-30)17-13-29(4)21-20(17)26-14-27-22(21)28-19-7-6-16(12-18(19)25)35(5,32)33/h6-7,12-15H,8-11H2,1-5H3,(H,26,27,28)
InChIKeyMJPNSSIXNQZYSN-UHFFFAOYSA-N
MW503.60 g/mol
LogP4.37
Rot. Bonds4

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

tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 56592414) has the molecular formula C24H30FN5O4S and a molecular weight of 503.60 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID56592414
Molecular FormulaC24H30FN5O4S
Molecular Weight503.60 g/mol
Exact Mass503.20
IUPAC Nametert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCn1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncnc(Nc3ccc(S(C)(=O)=O)cc3F)c21
InChIInChI=1S/C24H30FN5O4S/c1-24(2,3)34-23(31)30-10-8-15(9-11-30)17-13-29(4)21-20(17)26-14-27-22(21)28-19-7-6-16(12-18(19)25)35(5,32)33/h6-7,12-15H,8-11H2,1-5H3,(H,26,27,28)
InChIKeyMJPNSSIXNQZYSN-UHFFFAOYSA-N
XLogP4.37
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate (CID 56592414) is tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate is Cn1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncnc(Nc3ccc(S(C)(=O)=O)cc3F)c21.
What is the InChIKey of tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is MJPNSSIXNQZYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O4S/c1-24(2,3)34-23(31)30-10-8-15(9-11-30)17-13-29(4)21-20(17)26-14-27-22(21)28-19-7-6-16(12-18(19)25)35(5,32)33/h6-7,12-15H,8-11H2,1-5H3,(H,26,27,28).
What are the key properties of tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 503.60 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 56592414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).