3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide

C28H27ClN8OS — CID 171454646

IUPAC3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide
SMILESCNC(=O)C#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3ncc(Sc4ccnc(N)c4Cl)c4nccn34)CC1)C2
InChIInChI=1S/C28H27ClN8OS/c1-32-22(38)5-3-17-2-4-18-15-28(24(30)19(18)14-17)7-11-36(12-8-28)27-35-16-21(26-34-10-13-37(26)27)39-20-6-9-33-25(31)23(20)29/h2,4,6,9-10,13-14,16,24H,7-8,11-12,15,30H2,1H3,(H2,31,33)(H,32,38)/t24-/m1/s1
InChIKeyLFGCHQVIZKVVLF-XMMPIXPASA-N
MW559.10 g/mol
LogP3.45
Rot. Bonds3

About 3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide

3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide (PubChem CID 171454646) has the molecular formula C28H27ClN8OS and a molecular weight of 559.10 g/mol. Its IUPAC name is 3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide.

Molecular Properties

Compound Name3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide
PubChem CID171454646
Molecular FormulaC28H27ClN8OS
Molecular Weight559.10 g/mol
Exact Mass558.17
IUPAC Name3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide
SMILESCNC(=O)C#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3ncc(Sc4ccnc(N)c4Cl)c4nccn34)CC1)C2
InChIInChI=1S/C28H27ClN8OS/c1-32-22(38)5-3-17-2-4-18-15-28(24(30)19(18)14-17)7-11-36(12-8-28)27-35-16-21(26-34-10-13-37(26)27)39-20-6-9-33-25(31)23(20)29/h2,4,6,9-10,13-14,16,24H,7-8,11-12,15,30H2,1H3,(H2,31,33)(H,32,38)/t24-/m1/s1
InChIKeyLFGCHQVIZKVVLF-XMMPIXPASA-N
XLogP3.45
TPSA127.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.10
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide?
The IUPAC name of 3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide (CID 171454646) is 3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide.
What is the SMILES notation for 3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide?
The canonical SMILES for 3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide is CNC(=O)C#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3ncc(Sc4ccnc(N)c4Cl)c4nccn34)CC1)C2.
What is the InChIKey of 3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide?
The InChIKey is LFGCHQVIZKVVLF-XMMPIXPASA-N. The full InChI is InChI=1S/C28H27ClN8OS/c1-32-22(38)5-3-17-2-4-18-15-28(24(30)19(18)14-17)7-11-36(12-8-28)27-35-16-21(26-34-10-13-37(26)27)39-20-6-9-33-25(31)23(20)29/h2,4,6,9-10,13-14,16,24H,7-8,11-12,15,30H2,1H3,(H2,31,33)(H,32,38)/t24-/m1/s1.
What are the key properties of 3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide?
3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide has a molecular weight of 559.10 g/mol, XLogP of 3.45, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide is sourced from PubChem (CID 171454646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).