6-[[(5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methylpyrimidin-4-amine;tert-butyl (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C72H89F3N12O13S3 — CID 158995689

IUPAC6-[[(5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methylpyrimidin-4-amine;tert-butyl (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CC2CC[C@@H](C1)N2.Cc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CC2CC[C@@H](C1)N2C(=O)OC(C)(C)C.Cc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CC2CC[C@@H](C1)N2C(=O)OC(C)C
InChIInChI=1S/C26H33FN4O5S.C25H31FN4O5S.C21H25FN4O3S/c1-15-23(30-22-10-9-20(13-21(22)27)37(33,34)19-7-8-19)28-14-29-24(15)35-18-11-16-5-6-17(12-18)31(16)25(32)36-26(2,3)4;1-14(2)34-25(31)30-16-4-5-17(30)11-18(10-16)35-24-15(3)23(27-13-28-24)29-22-9-8-20(12-21(22)26)36(32,33)19-6-7-19;1-12-20(23-11-24-21(12)29-15-8-13-2-3-14(9-15)25-13)26-19-7-6-17(10-18(19)22)30(27,28)16-4-5-16/h9-10,13-14,16-19H,5-8,11-12H2,1-4H3,(H,28,29,30);8-9,12-14,16-19H,4-7,10-11H2,1-3H3,(H,27,28,29);6-7,10-11,13-16,25H,2-5,8-9H2,1H3,(H,23,24,26)/t2*16-,17?,18?;13-,14?,15?/m000/s1
InChIKeyJQSDLHFBDBDBFH-ACVAMWKHSA-N
MW1483.77 g/mol
LogP12.70
Rot. Bonds19

About 6-[[(5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methylpyrimidin-4-amine;tert-butyl (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

6-[[(5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methylpyrimidin-4-amine;tert-butyl (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 158995689) has the molecular formula C72H89F3N12O13S3 and a molecular weight of 1483.77 g/mol. Its IUPAC name is 6-[[(5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methylpyrimidin-4-amine;tert-butyl (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name6-[[(5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methylpyrimidin-4-amine;tert-butyl (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID158995689
Molecular FormulaC72H89F3N12O13S3
Molecular Weight1483.77 g/mol
Exact Mass1482.58
IUPAC Name6-[[(5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methylpyrimidin-4-amine;tert-butyl (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CC2CC[C@@H](C1)N2.Cc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CC2CC[C@@H](C1)N2C(=O)OC(C)(C)C.Cc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CC2CC[C@@H](C1)N2C(=O)OC(C)C
InChIInChI=1S/C26H33FN4O5S.C25H31FN4O5S.C21H25FN4O3S/c1-15-23(30-22-10-9-20(13-21(22)27)37(33,34)19-7-8-19)28-14-29-24(15)35-18-11-16-5-6-17(12-18)31(16)25(32)36-26(2,3)4;1-14(2)34-25(31)30-16-4-5-17(30)11-18(10-16)35-24-15(3)23(27-13-28-24)29-22-9-8-20(12-21(22)26)36(32,33)19-6-7-19;1-12-20(23-11-24-21(12)29-15-8-13-2-3-14(9-15)25-13)26-19-7-6-17(10-18(19)22)30(27,28)16-4-5-16/h9-10,13-14,16-19H,5-8,11-12H2,1-4H3,(H,28,29,30);8-9,12-14,16-19H,4-7,10-11H2,1-3H3,(H,27,28,29);6-7,10-11,13-16,25H,2-5,8-9H2,1H3,(H,23,24,26)/t2*16-,17?,18?;13-,14?,15?/m000/s1
InChIKeyJQSDLHFBDBDBFH-ACVAMWKHSA-N
XLogP12.70
TPSA314.65 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001483.77
LogP ≤ 512.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Analyze 6-[[(5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methylpyrimidin-4-amine;tert-butyl (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-Methylcyclobutyl) 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58414552
Propan-2-yl 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58414553
Tert-butyl 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58414780
Cyclobutyl 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58415022
(1-Methylcyclopropyl) 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58415129
tert-butyl (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 68228950
cyclobutyl (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 68228960
propan-2-yl (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 68229012
(1-methylcyclopropyl) (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 68229019
(1-methylcyclobutyl) (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 68229033
Cyclopropyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 68240247
(1-Methylcyclopropyl) 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 68240485

Frequently Asked Questions

What is the IUPAC name of 6-[[(5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methylpyrimidin-4-amine;tert-butyl (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 6-[[(5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methylpyrimidin-4-amine;tert-butyl (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 158995689) is 6-[[(5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methylpyrimidin-4-amine;tert-butyl (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 6-[[(5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methylpyrimidin-4-amine;tert-butyl (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 6-[[(5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methylpyrimidin-4-amine;tert-butyl (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CC2CC[C@@H](C1)N2.Cc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CC2CC[C@@H](C1)N2C(=O)OC(C)(C)C.Cc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CC2CC[C@@H](C1)N2C(=O)OC(C)C.
What is the InChIKey of 6-[[(5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methylpyrimidin-4-amine;tert-butyl (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is JQSDLHFBDBDBFH-ACVAMWKHSA-N. The full InChI is InChI=1S/C26H33FN4O5S.C25H31FN4O5S.C21H25FN4O3S/c1-15-23(30-22-10-9-20(13-21(22)27)37(33,34)19-7-8-19)28-14-29-24(15)35-18-11-16-5-6-17(12-18)31(16)25(32)36-26(2,3)4;1-14(2)34-25(31)30-16-4-5-17(30)11-18(10-16)35-24-15(3)23(27-13-28-24)29-22-9-8-20(12-21(22)26)36(32,33)19-6-7-19;1-12-20(23-11-24-21(12)29-15-8-13-2-3-14(9-15)25-13)26-19-7-6-17(10-18(19)22)30(27,28)16-4-5-16/h9-10,13-14,16-19H,5-8,11-12H2,1-4H3,(H,28,29,30);8-9,12-14,16-19H,4-7,10-11H2,1-3H3,(H,27,28,29);6-7,10-11,13-16,25H,2-5,8-9H2,1H3,(H,23,24,26)/t2*16-,17?,18?;13-,14?,15?/m000/s1.
What are the key properties of 6-[[(5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methylpyrimidin-4-amine;tert-butyl (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
6-[[(5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methylpyrimidin-4-amine;tert-butyl (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 1483.77 g/mol, XLogP of 12.70, 19 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methylpyrimidin-4-amine;tert-butyl (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 158995689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).