2-[[4-[(3S)-3-[1-[2-[4-amino-2-(piperazin-1-ylmethyl)quinazolin-7-yl]sulfanyl-4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl]ethylamino]pyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-4,6-difluorobenzonitrile

C44H46Cl2F2N16S2 — CID 126563168

About 2-[[4-[(3S)-3-[1-[2-[4-amino-2-(piperazin-1-ylmethyl)quinazolin-7-yl]sulfanyl-4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl]ethylamino]pyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-4,6-difluorobenzonitrile

2-[[4-[(3S)-3-[1-[2-[4-amino-2-(piperazin-1-ylmethyl)quinazolin-7-yl]sulfanyl-4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl]ethylamino]pyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-4,6-difluorobenzonitrile (PubChem CID 126563168) has the molecular formula C44H46Cl2F2N16S2 and a molecular weight of 972.00 g/mol. Its IUPAC name is 2-[[4-[(3S)-3-[1-[2-[4-amino-2-(piperazin-1-ylmethyl)quinazolin-7-yl]sulfanyl-4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl]ethylamino]pyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-4,6-difluorobenzonitrile.

Molecular Properties

• Compound Name: 2-[[4-[(3S)-3-[1-[2-[4-amino-2-(piperazin-1-ylmethyl)quinazolin-7-yl]sulfanyl-4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl]ethylamino]pyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-4,6-difluorobenzonitrile
• PubChem CID: 126563168
• Molecular Formula: C44H46Cl2F2N16S2
• Molecular Weight: 972.00 g/mol
• Exact Mass: 970.29
• IUPAC Name: 2-[[4-[(3S)-3-[1-[2-[4-amino-2-(piperazin-1-ylmethyl)quinazolin-7-yl]sulfanyl-4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl]ethylamino]pyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-4,6-difluorobenzonitrile
• SMILES: CCc1[nH]c2nc(Sc3cc(F)cc(F)c3C#N)nc(N3CC[C@H](NC(C)c4[nH]c5nc(Sc6ccc7c(N)nc(CN8CCNCC8)nc7c6)nc(N6CC[C@H](N)C6)c5c4Cl)C3)c2c1Cl
• InChI: InChI=1S/C44H46Cl2F2N16S2/c1-3-29-35(45)33-39(55-29)58-44(66-31-15-22(47)14-28(48)27(31)17-49)61-41(33)64-11-7-24(19-64)53-21(2)37-36(46)34-40(57-37)59-43(60-42(34)63-10-6-23(50)18-63)65-25-4-5-26-30(16-25)54-32(56-38(26)51)20-62-12-8-52-9-13-62/h4-5,14-16,21,23-24,52-53H,3,6-13,18-20,50H2,1-2H3,(H2,51,54,56)(H,55,58,61)(H,57,59,60)/t21?,23-,24-/m0/s1
• InChIKey: KQGUWHVYAHBTGY-BCXZNTRWSA-N
• XLogP: 6.95
• TPSA: 218.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	972.00
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3S)-3-[1-[2-[4-amino-2-(piperazin-1-ylmethyl)quinazolin-7-yl]sulfanyl-4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl]ethylamino]pyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-4,6-difluorobenzonitrile?

The IUPAC name of 2-[[4-[(3S)-3-[1-[2-[4-amino-2-(piperazin-1-ylmethyl)quinazolin-7-yl]sulfanyl-4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl]ethylamino]pyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-4,6-difluorobenzonitrile (CID 126563168) is 2-[[4-[(3S)-3-[1-[2-[4-amino-2-(piperazin-1-ylmethyl)quinazolin-7-yl]sulfanyl-4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl]ethylamino]pyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-4,6-difluorobenzonitrile.

What is the SMILES notation for 2-[[4-[(3S)-3-[1-[2-[4-amino-2-(piperazin-1-ylmethyl)quinazolin-7-yl]sulfanyl-4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl]ethylamino]pyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-4,6-difluorobenzonitrile?

The canonical SMILES for 2-[[4-[(3S)-3-[1-[2-[4-amino-2-(piperazin-1-ylmethyl)quinazolin-7-yl]sulfanyl-4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl]ethylamino]pyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-4,6-difluorobenzonitrile is CCc1[nH]c2nc(Sc3cc(F)cc(F)c3C#N)nc(N3CC[C@H](NC(C)c4[nH]c5nc(Sc6ccc7c(N)nc(CN8CCNCC8)nc7c6)nc(N6CC[C@H](N)C6)c5c4Cl)C3)c2c1Cl.

What is the InChIKey of 2-[[4-[(3S)-3-[1-[2-[4-amino-2-(piperazin-1-ylmethyl)quinazolin-7-yl]sulfanyl-4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl]ethylamino]pyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-4,6-difluorobenzonitrile?

The InChIKey is KQGUWHVYAHBTGY-BCXZNTRWSA-N. The full InChI is InChI=1S/C44H46Cl2F2N16S2/c1-3-29-35(45)33-39(55-29)58-44(66-31-15-22(47)14-28(48)27(31)17-49)61-41(33)64-11-7-24(19-64)53-21(2)37-36(46)34-40(57-37)59-43(60-42(34)63-10-6-23(50)18-63)65-25-4-5-26-30(16-25)54-32(56-38(26)51)20-62-12-8-52-9-13-62/h4-5,14-16,21,23-24,52-53H,3,6-13,18-20,50H2,1-2H3,(H2,51,54,56)(H,55,58,61)(H,57,59,60)/t21?,23-,24-/m0/s1.

What are the key properties of 2-[[4-[(3S)-3-[1-[2-[4-amino-2-(piperazin-1-ylmethyl)quinazolin-7-yl]sulfanyl-4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl]ethylamino]pyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-4,6-difluorobenzonitrile?

2-[[4-[(3S)-3-[1-[2-[4-amino-2-(piperazin-1-ylmethyl)quinazolin-7-yl]sulfanyl-4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl]ethylamino]pyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-4,6-difluorobenzonitrile has a molecular weight of 972.00 g/mol, XLogP of 6.95, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(3S)-3-[1-[2-[4-amino-2-(piperazin-1-ylmethyl)quinazolin-7-yl]sulfanyl-4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl]ethylamino]pyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-4,6-difluorobenzonitrile is sourced from PubChem (CID 126563168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).