5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-2-[(1S)-1-amino-6-prop-1-ynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-methylpyrimidin-4-one

C26H27ClN6OS — CID 171454883

About 5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-2-[(1S)-1-amino-6-prop-1-ynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-methylpyrimidin-4-one

5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-2-[(1S)-1-amino-6-prop-1-ynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-methylpyrimidin-4-one (PubChem CID 171454883) has the molecular formula C26H27ClN6OS and a molecular weight of 507.06 g/mol. Its IUPAC name is 5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-2-[(1S)-1-amino-6-prop-1-ynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-methylpyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-2-[(1S)-1-amino-6-prop-1-ynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-methylpyrimidin-4-one
• PubChem CID: 171454883
• Molecular Formula: C26H27ClN6OS
• Molecular Weight: 507.06 g/mol
• Exact Mass: 506.17
• IUPAC Name: 5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-2-[(1S)-1-amino-6-prop-1-ynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-methylpyrimidin-4-one
• SMILES: CC#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3ncc(Sc4ccnc(N)c4Cl)c(=O)n3C)CC1)C2
• InChI: InChI=1S/C26H27ClN6OS/c1-3-4-16-5-6-17-14-26(22(28)18(17)13-16)8-11-33(12-9-26)25-31-15-20(24(34)32(25)2)35-19-7-10-30-23(29)21(19)27/h5-7,10,13,15,22H,8-9,11-12,14,28H2,1-2H3,(H2,29,30)/t22-/m1/s1
• InChIKey: XSDNYPAIBYQCHG-JOCHJYFZSA-N
• XLogP: 3.78
• TPSA: 103.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.06
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-2-[(1S)-1-amino-6-prop-1-ynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-methylpyrimidin-4-one?

The IUPAC name of 5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-2-[(1S)-1-amino-6-prop-1-ynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-methylpyrimidin-4-one (CID 171454883) is 5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-2-[(1S)-1-amino-6-prop-1-ynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-methylpyrimidin-4-one.

What is the SMILES notation for 5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-2-[(1S)-1-amino-6-prop-1-ynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-methylpyrimidin-4-one?

The canonical SMILES for 5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-2-[(1S)-1-amino-6-prop-1-ynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-methylpyrimidin-4-one is CC#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3ncc(Sc4ccnc(N)c4Cl)c(=O)n3C)CC1)C2.

What is the InChIKey of 5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-2-[(1S)-1-amino-6-prop-1-ynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-methylpyrimidin-4-one?

The InChIKey is XSDNYPAIBYQCHG-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H27ClN6OS/c1-3-4-16-5-6-17-14-26(22(28)18(17)13-16)8-11-33(12-9-26)25-31-15-20(24(34)32(25)2)35-19-7-10-30-23(29)21(19)27/h5-7,10,13,15,22H,8-9,11-12,14,28H2,1-2H3,(H2,29,30)/t22-/m1/s1.

What are the key properties of 5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-2-[(1S)-1-amino-6-prop-1-ynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-methylpyrimidin-4-one?

5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-2-[(1S)-1-amino-6-prop-1-ynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-methylpyrimidin-4-one has a molecular weight of 507.06 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-2-[(1S)-1-amino-6-prop-1-ynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 171454883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).