(1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-(3-methoxyprop-1-ynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

C28H28ClN7OS — CID 171454653

IUPAC(1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-(3-methoxyprop-1-ynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
SMILESCOCC#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3ncc(Sc4ccnc(N)c4Cl)c4nccn34)CC1)C2
InChIInChI=1S/C28H28ClN7OS/c1-37-14-2-3-18-4-5-19-16-28(24(30)20(19)15-18)7-11-35(12-8-28)27-34-17-22(26-33-10-13-36(26)27)38-21-6-9-32-25(31)23(21)29/h4-6,9-10,13,15,17,24H,7-8,11-12,14,16,30H2,1H3,(H2,31,32)/t24-/m1/s1
InChIKeyBHZSQHVTGVLBBK-XMMPIXPASA-N
MW546.10 g/mol
LogP4.35
Rot. Bonds4

About (1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-(3-methoxyprop-1-ynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

(1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-(3-methoxyprop-1-ynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (PubChem CID 171454653) has the molecular formula C28H28ClN7OS and a molecular weight of 546.10 g/mol. Its IUPAC name is (1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-(3-methoxyprop-1-ynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.

Molecular Properties

Compound Name(1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-(3-methoxyprop-1-ynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
PubChem CID171454653
Molecular FormulaC28H28ClN7OS
Molecular Weight546.10 g/mol
Exact Mass545.18
IUPAC Name(1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-(3-methoxyprop-1-ynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
SMILESCOCC#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3ncc(Sc4ccnc(N)c4Cl)c4nccn34)CC1)C2
InChIInChI=1S/C28H28ClN7OS/c1-37-14-2-3-18-4-5-19-16-28(24(30)20(19)15-18)7-11-35(12-8-28)27-34-17-22(26-33-10-13-36(26)27)38-21-6-9-32-25(31)23(21)29/h4-6,9-10,13,15,17,24H,7-8,11-12,14,16,30H2,1H3,(H2,31,32)/t24-/m1/s1
InChIKeyBHZSQHVTGVLBBK-XMMPIXPASA-N
XLogP4.35
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.10
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-(3-methoxyprop-1-ynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-(3-methoxyprop-1-ynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?
The IUPAC name of (1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-(3-methoxyprop-1-ynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (CID 171454653) is (1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-(3-methoxyprop-1-ynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.
What is the SMILES notation for (1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-(3-methoxyprop-1-ynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?
The canonical SMILES for (1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-(3-methoxyprop-1-ynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is COCC#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3ncc(Sc4ccnc(N)c4Cl)c4nccn34)CC1)C2.
What is the InChIKey of (1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-(3-methoxyprop-1-ynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?
The InChIKey is BHZSQHVTGVLBBK-XMMPIXPASA-N. The full InChI is InChI=1S/C28H28ClN7OS/c1-37-14-2-3-18-4-5-19-16-28(24(30)20(19)15-18)7-11-35(12-8-28)27-34-17-22(26-33-10-13-36(26)27)38-21-6-9-32-25(31)23(21)29/h4-6,9-10,13,15,17,24H,7-8,11-12,14,16,30H2,1H3,(H2,31,32)/t24-/m1/s1.
What are the key properties of (1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-(3-methoxyprop-1-ynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?
(1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-(3-methoxyprop-1-ynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine has a molecular weight of 546.10 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-6-(3-methoxyprop-1-ynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is sourced from PubChem (CID 171454653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).