ethyl 3-[(3S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynoate

C31H35ClN6O3S2 — CID 170552011

About ethyl 3-[(3S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynoate

ethyl 3-[(3S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynoate (PubChem CID 170552011) has the molecular formula C31H35ClN6O3S2 and a molecular weight of 639.25 g/mol. Its IUPAC name is ethyl 3-[(3S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynoate.

Molecular Properties

• Compound Name: ethyl 3-[(3S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynoate
• PubChem CID: 170552011
• Molecular Formula: C31H35ClN6O3S2
• Molecular Weight: 639.25 g/mol
• Exact Mass: 638.19
• IUPAC Name: ethyl 3-[(3S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynoate
• SMILES: CCOC(=O)C#Cc1ccc2c(c1)[C@@H](N[S@](=O)C(C)(C)C)C1(CCN(c3cnc(Sc4ccnc(N)c4Cl)cn3)CC1)C2
• InChI: InChI=1S/C31H35ClN6O3S2/c1-5-41-26(39)9-7-20-6-8-21-17-31(28(22(21)16-20)37-43(40)30(2,3)4)11-14-38(15-12-31)24-18-36-25(19-35-24)42-23-10-13-34-29(33)27(23)32/h6,8,10,13,16,18-19,28,37H,5,11-12,14-15,17H2,1-4H3,(H2,33,34)/t28-,43-/m1/s1
• InChIKey: MNWKAFDSXFCIFK-HOHRNCFUSA-N
• XLogP: 5.11
• TPSA: 123.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.25
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynoate?

The IUPAC name of ethyl 3-[(3S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynoate (CID 170552011) is ethyl 3-[(3S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynoate.

What is the SMILES notation for ethyl 3-[(3S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynoate?

The canonical SMILES for ethyl 3-[(3S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynoate is CCOC(=O)C#Cc1ccc2c(c1)[C@@H](N[S@](=O)C(C)(C)C)C1(CCN(c3cnc(Sc4ccnc(N)c4Cl)cn3)CC1)C2.

What is the InChIKey of ethyl 3-[(3S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynoate?

The InChIKey is MNWKAFDSXFCIFK-HOHRNCFUSA-N. The full InChI is InChI=1S/C31H35ClN6O3S2/c1-5-41-26(39)9-7-20-6-8-21-17-31(28(22(21)16-20)37-43(40)30(2,3)4)11-14-38(15-12-31)24-18-36-25(19-35-24)42-23-10-13-34-29(33)27(23)32/h6,8,10,13,16,18-19,28,37H,5,11-12,14-15,17H2,1-4H3,(H2,33,34)/t28-,43-/m1/s1.

What are the key properties of ethyl 3-[(3S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynoate?

ethyl 3-[(3S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynoate has a molecular weight of 639.25 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(3S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynoate is sourced from PubChem (CID 170552011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).