(3S)-1-[5-chloro-6-ethyl-2-(2,4,9,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,6,9-pentaen-6-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine

C22H24ClN9S — CID 126563676

About (3S)-1-[5-chloro-6-ethyl-2-(2,4,9,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,6,9-pentaen-6-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine

(3S)-1-[5-chloro-6-ethyl-2-(2,4,9,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,6,9-pentaen-6-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine (PubChem CID 126563676) has the molecular formula C22H24ClN9S and a molecular weight of 482.02 g/mol. Its IUPAC name is (3S)-1-[5-chloro-6-ethyl-2-(2,4,9,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,6,9-pentaen-6-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine.

Molecular Properties

• Compound Name: (3S)-1-[5-chloro-6-ethyl-2-(2,4,9,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,6,9-pentaen-6-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
• PubChem CID: 126563676
• Molecular Formula: C22H24ClN9S
• Molecular Weight: 482.02 g/mol
• Exact Mass: 481.16
• IUPAC Name: (3S)-1-[5-chloro-6-ethyl-2-(2,4,9,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,6,9-pentaen-6-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
• SMILES: CCc1[nH]c2nc(Sc3cnc4nc5c(nc4c3)CCNC5)nc(N3CC[C@H](N)C3)c2c1Cl
• InChI: InChI=1S/C22H24ClN9S/c1-2-13-18(23)17-20(28-13)30-22(31-21(17)32-6-4-11(24)10-32)33-12-7-15-19(26-8-12)29-16-9-25-5-3-14(16)27-15/h7-8,11,25H,2-6,9-10,24H2,1H3,(H,28,30,31)/t11-/m0/s1
• InChIKey: LZPNPIZSDBNBDC-NSHDSACASA-N
• XLogP: 2.85
• TPSA: 121.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.02
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-chloro-6-ethyl-2-(2,4,9,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,6,9-pentaen-6-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine?

The IUPAC name of (3S)-1-[5-chloro-6-ethyl-2-(2,4,9,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,6,9-pentaen-6-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine (CID 126563676) is (3S)-1-[5-chloro-6-ethyl-2-(2,4,9,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,6,9-pentaen-6-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine.

What is the SMILES notation for (3S)-1-[5-chloro-6-ethyl-2-(2,4,9,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,6,9-pentaen-6-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine?

The canonical SMILES for (3S)-1-[5-chloro-6-ethyl-2-(2,4,9,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,6,9-pentaen-6-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine is CCc1[nH]c2nc(Sc3cnc4nc5c(nc4c3)CCNC5)nc(N3CC[C@H](N)C3)c2c1Cl.

What is the InChIKey of (3S)-1-[5-chloro-6-ethyl-2-(2,4,9,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,6,9-pentaen-6-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine?

The InChIKey is LZPNPIZSDBNBDC-NSHDSACASA-N. The full InChI is InChI=1S/C22H24ClN9S/c1-2-13-18(23)17-20(28-13)30-22(31-21(17)32-6-4-11(24)10-32)33-12-7-15-19(26-8-12)29-16-9-25-5-3-14(16)27-15/h7-8,11,25H,2-6,9-10,24H2,1H3,(H,28,30,31)/t11-/m0/s1.

What are the key properties of (3S)-1-[5-chloro-6-ethyl-2-(2,4,9,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,6,9-pentaen-6-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine?

(3S)-1-[5-chloro-6-ethyl-2-(2,4,9,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,6,9-pentaen-6-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine has a molecular weight of 482.02 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[5-chloro-6-ethyl-2-(2,4,9,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,6,9-pentaen-6-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine is sourced from PubChem (CID 126563676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).