(4aS,8aR)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4,4a,5,6,8-octahydro-2,7-naphthyridine;(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridine-2-sulfonamide;tert-butyl N-[[(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridin-2-yl]sulfonyl]carbamate;tert-butyl N-chlorosulfonylcarbamate

C58H89ClN18O10S3 — CID 157149275

About (4aS,8aR)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4,4a,5,6,8-octahydro-2,7-naphthyridine;(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridine-2-sulfonamide;tert-butyl N-[[(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridin-2-yl]sulfonyl]carbamate;tert-butyl N-chlorosulfonylcarbamate

(4aS,8aR)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4,4a,5,6,8-octahydro-2,7-naphthyridine;(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridine-2-sulfonamide;tert-butyl N-[[(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridin-2-yl]sulfonyl]carbamate;tert-butyl N-chlorosulfonylcarbamate (PubChem CID 157149275) has the molecular formula C58H89ClN18O10S3 and a molecular weight of 1330.12 g/mol. Its IUPAC name is (4aS,8aR)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4,4a,5,6,8-octahydro-2,7-naphthyridine;(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridine-2-sulfonamide;tert-butyl N-[[(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridin-2-yl]sulfonyl]carbamate;tert-butyl N-chlorosulfonylcarbamate.

Molecular Properties

• Compound Name: (4aS,8aR)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4,4a,5,6,8-octahydro-2,7-naphthyridine;(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridine-2-sulfonamide;tert-butyl N-[[(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridin-2-yl]sulfonyl]carbamate;tert-butyl N-chlorosulfonylcarbamate
• PubChem CID: 157149275
• Molecular Formula: C58H89ClN18O10S3
• Molecular Weight: 1330.12 g/mol
• Exact Mass: 1328.59
• IUPAC Name: (4aS,8aR)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4,4a,5,6,8-octahydro-2,7-naphthyridine;(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridine-2-sulfonamide;tert-butyl N-[[(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridin-2-yl]sulfonyl]carbamate;tert-butyl N-chlorosulfonylcarbamate
• SMILES: CC(C)(C)OC(=O)NS(=O)(=O)Cl.CC[C@@]12CN(c3ncnc4[nH]ccc34)CCC1CCN(S(=O)(=O)NC(=O)OC(C)(C)C)C2.CC[C@@]12CN(c3ncnc4[nH]ccc34)CCC1CCN(S(N)(=O)=O)C2.CC[C@]12CNCC[C@H]1CCN(c1ncnc3[nH]ccc13)C2
• InChI: InChI=1S/C21H32N6O4S.C16H24N6O2S.C16H23N5.C5H10ClNO4S/c1-5-21-12-26(18-16-6-9-22-17(16)23-14-24-18)10-7-15(21)8-11-27(13-21)32(29,30)25-19(28)31-20(2,3)4;1-2-16-9-21(15-13-3-6-18-14(13)19-11-20-15)7-4-12(16)5-8-22(10-16)25(17,23)24;1-2-16-9-17-6-3-12(16)5-8-21(10-16)15-13-4-7-18-14(13)19-11-20-15;1-5(2,3)11-4(8)7-12(6,9)10/h6,9,14-15H,5,7-8,10-13H2,1-4H3,(H,25,28)(H,22,23,24);3,6,11-12H,2,4-5,7-10H2,1H3,(H2,17,23,24)(H,18,19,20);4,7,11-12,17H,2-3,5-6,8-10H2,1H3,(H,18,19,20);1-3H3,(H,7,8)/t15?,21-;12?,16-;12-,16+;/m000./s1
• InChIKey: ALBLALVVNSVPDW-SLYDBQNJSA-N
• XLogP: 6.91
• TPSA: 358.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1330.12
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4,4a,5,6,8-octahydro-2,7-naphthyridine;(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridine-2-sulfonamide;tert-butyl N-[[(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridin-2-yl]sulfonyl]carbamate;tert-butyl N-chlorosulfonylcarbamate?

The IUPAC name of (4aS,8aR)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4,4a,5,6,8-octahydro-2,7-naphthyridine;(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridine-2-sulfonamide;tert-butyl N-[[(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridin-2-yl]sulfonyl]carbamate;tert-butyl N-chlorosulfonylcarbamate (CID 157149275) is (4aS,8aR)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4,4a,5,6,8-octahydro-2,7-naphthyridine;(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridine-2-sulfonamide;tert-butyl N-[[(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridin-2-yl]sulfonyl]carbamate;tert-butyl N-chlorosulfonylcarbamate.

What is the SMILES notation for (4aS,8aR)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4,4a,5,6,8-octahydro-2,7-naphthyridine;(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridine-2-sulfonamide;tert-butyl N-[[(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridin-2-yl]sulfonyl]carbamate;tert-butyl N-chlorosulfonylcarbamate?

The canonical SMILES for (4aS,8aR)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4,4a,5,6,8-octahydro-2,7-naphthyridine;(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridine-2-sulfonamide;tert-butyl N-[[(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridin-2-yl]sulfonyl]carbamate;tert-butyl N-chlorosulfonylcarbamate is CC(C)(C)OC(=O)NS(=O)(=O)Cl.CC[C@@]12CN(c3ncnc4[nH]ccc34)CCC1CCN(S(=O)(=O)NC(=O)OC(C)(C)C)C2.CC[C@@]12CN(c3ncnc4[nH]ccc34)CCC1CCN(S(N)(=O)=O)C2.CC[C@]12CNCC[C@H]1CCN(c1ncnc3[nH]ccc13)C2.

What is the InChIKey of (4aS,8aR)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4,4a,5,6,8-octahydro-2,7-naphthyridine;(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridine-2-sulfonamide;tert-butyl N-[[(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridin-2-yl]sulfonyl]carbamate;tert-butyl N-chlorosulfonylcarbamate?

The InChIKey is ALBLALVVNSVPDW-SLYDBQNJSA-N. The full InChI is InChI=1S/C21H32N6O4S.C16H24N6O2S.C16H23N5.C5H10ClNO4S/c1-5-21-12-26(18-16-6-9-22-17(16)23-14-24-18)10-7-15(21)8-11-27(13-21)32(29,30)25-19(28)31-20(2,3)4;1-2-16-9-21(15-13-3-6-18-14(13)19-11-20-15)7-4-12(16)5-8-22(10-16)25(17,23)24;1-2-16-9-17-6-3-12(16)5-8-21(10-16)15-13-4-7-18-14(13)19-11-20-15;1-5(2,3)11-4(8)7-12(6,9)10/h6,9,14-15H,5,7-8,10-13H2,1-4H3,(H,25,28)(H,22,23,24);3,6,11-12H,2,4-5,7-10H2,1H3,(H2,17,23,24)(H,18,19,20);4,7,11-12,17H,2-3,5-6,8-10H2,1H3,(H,18,19,20);1-3H3,(H,7,8)/t15?,21-;12?,16-;12-,16+;/m000./s1.

What are the key properties of (4aS,8aR)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4,4a,5,6,8-octahydro-2,7-naphthyridine;(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridine-2-sulfonamide;tert-butyl N-[[(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridin-2-yl]sulfonyl]carbamate;tert-butyl N-chlorosulfonylcarbamate?

(4aS,8aR)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4,4a,5,6,8-octahydro-2,7-naphthyridine;(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridine-2-sulfonamide;tert-butyl N-[[(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridin-2-yl]sulfonyl]carbamate;tert-butyl N-chlorosulfonylcarbamate has a molecular weight of 1330.12 g/mol, XLogP of 6.91, 10 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,8aR)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4,4a,5,6,8-octahydro-2,7-naphthyridine;(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridine-2-sulfonamide;tert-butyl N-[[(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridin-2-yl]sulfonyl]carbamate;tert-butyl N-chlorosulfonylcarbamate is sourced from PubChem (CID 157149275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).