tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C91H106Cl4N24O12S3 — CID 157483033

About tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine

tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 157483033) has the molecular formula C91H106Cl4N24O12S3 and a molecular weight of 1966.02 g/mol. Its IUPAC name is tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 157483033
• Molecular Formula: C91H106Cl4N24O12S3
• Molecular Weight: 1966.02 g/mol
• Exact Mass: 1962.63
• IUPAC Name: tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](N)C1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCN(C(=O)CNc5cc(Cl)cc(Cl)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCN(C(=O)OC(C)(C)C)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCNC4)ncnc32)cc1.O=C(CNc1cc(Cl)cc(Cl)c1)N1CC[C@H](Nc2ncnc3[nH]ccc23)C1
• InChI: InChI=1S/C25H24Cl2N6O3S.C22H27N5O4S.C18H18Cl2N6O.C17H19N5O2S.C9H18N2O2/c1-16-2-4-21(5-3-16)37(35,36)33-9-7-22-24(29-15-30-25(22)33)31-19-6-8-32(14-19)23(34)13-28-20-11-17(26)10-18(27)12-20;1-15-5-7-17(8-6-15)32(29,30)27-12-10-18-19(23-14-24-20(18)27)25-16-9-11-26(13-16)21(28)31-22(2,3)4;19-11-5-12(20)7-14(6-11)22-8-16(27)26-4-2-13(9-26)25-18-15-1-3-21-17(15)23-10-24-18;1-12-2-4-14(5-3-12)25(23,24)22-9-7-15-16(19-11-20-17(15)22)21-13-6-8-18-10-13;1-9(2,3)13-8(12)11-5-4-7(10)6-11/h2-5,7,9-12,15,19,28H,6,8,13-14H2,1H3,(H,29,30,31);5-8,10,12,14,16H,9,11,13H2,1-4H3,(H,23,24,25);1,3,5-7,10,13,22H,2,4,8-9H2,(H2,21,23,24,25);2-5,7,9,11,13,18H,6,8,10H2,1H3,(H,19,20,21);7H,4-6,10H2,1-3H3/t19-;16-;2*13-;7-/m00000/s1
• InChIKey: BWJOAPZEEKYVBH-OFXPMAFXSA-N
• XLogP: 13.90
• TPSA: 446.05 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 20
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1966.02
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 157483033) is tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine is CC(C)(C)OC(=O)N1CC[C@H](N)C1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCN(C(=O)CNc5cc(Cl)cc(Cl)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCN(C(=O)OC(C)(C)C)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCNC4)ncnc32)cc1.O=C(CNc1cc(Cl)cc(Cl)c1)N1CC[C@H](Nc2ncnc3[nH]ccc23)C1.

What is the InChIKey of tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is BWJOAPZEEKYVBH-OFXPMAFXSA-N. The full InChI is InChI=1S/C25H24Cl2N6O3S.C22H27N5O4S.C18H18Cl2N6O.C17H19N5O2S.C9H18N2O2/c1-16-2-4-21(5-3-16)37(35,36)33-9-7-22-24(29-15-30-25(22)33)31-19-6-8-32(14-19)23(34)13-28-20-11-17(26)10-18(27)12-20;1-15-5-7-17(8-6-15)32(29,30)27-12-10-18-19(23-14-24-20(18)27)25-16-9-11-26(13-16)21(28)31-22(2,3)4;19-11-5-12(20)7-14(6-11)22-8-16(27)26-4-2-13(9-26)25-18-15-1-3-21-17(15)23-10-24-18;1-12-2-4-14(5-3-12)25(23,24)22-9-7-15-16(19-11-20-17(15)22)21-13-6-8-18-10-13;1-9(2,3)13-8(12)11-5-4-7(10)6-11/h2-5,7,9-12,15,19,28H,6,8,13-14H2,1H3,(H,29,30,31);5-8,10,12,14,16H,9,11,13H2,1-4H3,(H,23,24,25);1,3,5-7,10,13,22H,2,4,8-9H2,(H2,21,23,24,25);2-5,7,9,11,13,18H,6,8,10H2,1H3,(H,19,20,21);7H,4-6,10H2,1-3H3/t19-;16-;2*13-;7-/m00000/s1.

What are the key properties of tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 1966.02 g/mol, XLogP of 13.90, 20 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 157483033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).