1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-[3-(dimethylamino)prop-1-ynyl]spiro[3H-indene-2,4'-piperidine]-1-one

C29H28ClN7OS — CID 171454792

About 1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-[3-(dimethylamino)prop-1-ynyl]spiro[3H-indene-2,4'-piperidine]-1-one

1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-[3-(dimethylamino)prop-1-ynyl]spiro[3H-indene-2,4'-piperidine]-1-one (PubChem CID 171454792) has the molecular formula C29H28ClN7OS and a molecular weight of 558.11 g/mol. Its IUPAC name is 1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-[3-(dimethylamino)prop-1-ynyl]spiro[3H-indene-2,4'-piperidine]-1-one.

Molecular Properties

• Compound Name: 1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-[3-(dimethylamino)prop-1-ynyl]spiro[3H-indene-2,4'-piperidine]-1-one
• PubChem CID: 171454792
• Molecular Formula: C29H28ClN7OS
• Molecular Weight: 558.11 g/mol
• Exact Mass: 557.18
• IUPAC Name: 1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-[3-(dimethylamino)prop-1-ynyl]spiro[3H-indene-2,4'-piperidine]-1-one
• SMILES: CN(C)CC#Cc1ccc2c(c1)C(=O)C1(CCN(c3ncc(Sc4ccnc(N)c4Cl)c4nccn34)CC1)C2
• InChI: InChI=1S/C29H28ClN7OS/c1-35(2)12-3-4-19-5-6-20-17-29(25(38)21(20)16-19)8-13-36(14-9-29)28-34-18-23(27-33-11-15-37(27)28)39-22-7-10-32-26(31)24(22)30/h5-7,10-11,15-16,18H,8-9,12-14,17H2,1-2H3,(H2,31,32)
• InChIKey: RYWGNJOSOGFNCO-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 92.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.11
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
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 1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-[3-(dimethylamino)prop-1-ynyl]spiro[3H-indene-2,4'-piperidine]-1-one?

The IUPAC name of 1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-[3-(dimethylamino)prop-1-ynyl]spiro[3H-indene-2,4'-piperidine]-1-one (CID 171454792) is 1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-[3-(dimethylamino)prop-1-ynyl]spiro[3H-indene-2,4'-piperidine]-1-one.

What is the SMILES notation for 1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-[3-(dimethylamino)prop-1-ynyl]spiro[3H-indene-2,4'-piperidine]-1-one?

The canonical SMILES for 1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-[3-(dimethylamino)prop-1-ynyl]spiro[3H-indene-2,4'-piperidine]-1-one is CN(C)CC#Cc1ccc2c(c1)C(=O)C1(CCN(c3ncc(Sc4ccnc(N)c4Cl)c4nccn34)CC1)C2.

What is the InChIKey of 1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-[3-(dimethylamino)prop-1-ynyl]spiro[3H-indene-2,4'-piperidine]-1-one?

The InChIKey is RYWGNJOSOGFNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN7OS/c1-35(2)12-3-4-19-5-6-20-17-29(25(38)21(20)16-19)8-13-36(14-9-29)28-34-18-23(27-33-11-15-37(27)28)39-22-7-10-32-26(31)24(22)30/h5-7,10-11,15-16,18H,8-9,12-14,17H2,1-2H3,(H2,31,32).

What are the key properties of 1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-[3-(dimethylamino)prop-1-ynyl]spiro[3H-indene-2,4'-piperidine]-1-one?

1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-[3-(dimethylamino)prop-1-ynyl]spiro[3H-indene-2,4'-piperidine]-1-one has a molecular weight of 558.11 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-[3-(dimethylamino)prop-1-ynyl]spiro[3H-indene-2,4'-piperidine]-1-one is sourced from PubChem (CID 171454792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).