3-[(3S)-3-amino-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-ethylprop-2-ynamide

C28H30ClN7OS — CID 171454929

IUPAC3-[(3S)-3-amino-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-ethylprop-2-ynamide
SMILESCCNC(=O)C#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3ncc(Sc4ccnc(N)c4Cl)nc3C)CC1)C2
InChIInChI=1S/C28H30ClN7OS/c1-3-32-22(37)7-5-18-4-6-19-15-28(25(30)20(19)14-18)9-12-36(13-10-28)27-17(2)35-23(16-34-27)38-21-8-11-33-26(31)24(21)29/h4,6,8,11,14,16,25H,3,9-10,12-13,15,30H2,1-2H3,(H2,31,33)(H,32,37)/t25-/m1/s1
InChIKeyXGTXHTVHRAQWSX-RUZDIDTESA-N
MW548.12 g/mol
LogP3.90
Rot. Bonds4

About 3-[(3S)-3-amino-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-ethylprop-2-ynamide

3-[(3S)-3-amino-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-ethylprop-2-ynamide (PubChem CID 171454929) has the molecular formula C28H30ClN7OS and a molecular weight of 548.12 g/mol. Its IUPAC name is 3-[(3S)-3-amino-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-ethylprop-2-ynamide.

Molecular Properties

Compound Name3-[(3S)-3-amino-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-ethylprop-2-ynamide
PubChem CID171454929
Molecular FormulaC28H30ClN7OS
Molecular Weight548.12 g/mol
Exact Mass547.19
IUPAC Name3-[(3S)-3-amino-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-ethylprop-2-ynamide
SMILESCCNC(=O)C#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3ncc(Sc4ccnc(N)c4Cl)nc3C)CC1)C2
InChIInChI=1S/C28H30ClN7OS/c1-3-32-22(37)7-5-18-4-6-19-15-28(25(30)20(19)14-18)9-12-36(13-10-28)27-17(2)35-23(16-34-27)38-21-8-11-33-26(31)24(21)29/h4,6,8,11,14,16,25H,3,9-10,12-13,15,30H2,1-2H3,(H2,31,33)(H,32,37)/t25-/m1/s1
InChIKeyXGTXHTVHRAQWSX-RUZDIDTESA-N
XLogP3.90
TPSA123.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.12
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-amino-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-ethylprop-2-ynamide?
The IUPAC name of 3-[(3S)-3-amino-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-ethylprop-2-ynamide (CID 171454929) is 3-[(3S)-3-amino-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-ethylprop-2-ynamide.
What is the SMILES notation for 3-[(3S)-3-amino-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-ethylprop-2-ynamide?
The canonical SMILES for 3-[(3S)-3-amino-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-ethylprop-2-ynamide is CCNC(=O)C#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3ncc(Sc4ccnc(N)c4Cl)nc3C)CC1)C2.
What is the InChIKey of 3-[(3S)-3-amino-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-ethylprop-2-ynamide?
The InChIKey is XGTXHTVHRAQWSX-RUZDIDTESA-N. The full InChI is InChI=1S/C28H30ClN7OS/c1-3-32-22(37)7-5-18-4-6-19-15-28(25(30)20(19)14-18)9-12-36(13-10-28)27-17(2)35-23(16-34-27)38-21-8-11-33-26(31)24(21)29/h4,6,8,11,14,16,25H,3,9-10,12-13,15,30H2,1-2H3,(H2,31,33)(H,32,37)/t25-/m1/s1.
What are the key properties of 3-[(3S)-3-amino-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-ethylprop-2-ynamide?
3-[(3S)-3-amino-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-ethylprop-2-ynamide has a molecular weight of 548.12 g/mol, XLogP of 3.90, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-amino-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-ethylprop-2-ynamide is sourced from PubChem (CID 171454929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).