3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[[3-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]sulfanyl]pyrazine-2-carboxamide

C27H28ClN9OS — CID 154662917

About 3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[[3-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]sulfanyl]pyrazine-2-carboxamide

3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[[3-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]sulfanyl]pyrazine-2-carboxamide (PubChem CID 154662917) has the molecular formula C27H28ClN9OS and a molecular weight of 562.10 g/mol. Its IUPAC name is 3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[[3-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]sulfanyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[[3-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]sulfanyl]pyrazine-2-carboxamide
• PubChem CID: 154662917
• Molecular Formula: C27H28ClN9OS
• Molecular Weight: 562.10 g/mol
• Exact Mass: 561.18
• IUPAC Name: 3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[[3-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]sulfanyl]pyrazine-2-carboxamide
• SMILES: Cn1nccc1Nc1nccc(Sc2cnc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)c(C(N)=O)n2)c1Cl
• InChI: InChI=1S/C27H28ClN9OS/c1-36-19(7-11-33-36)34-25-21(28)18(6-10-31-25)39-20-15-32-26(22(35-20)24(30)38)37-12-8-27(9-13-37)14-16-4-2-3-5-17(16)23(27)29/h2-7,10-11,15,23H,8-9,12-14,29H2,1H3,(H2,30,38)(H,31,34)/t23-/m1/s1
• InChIKey: DPMNOSKMQOTDEJ-HSZRJFAPSA-N
• XLogP: 4.09
• TPSA: 140.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.10
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[[3-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]sulfanyl]pyrazine-2-carboxamide?

The IUPAC name of 3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[[3-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]sulfanyl]pyrazine-2-carboxamide (CID 154662917) is 3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[[3-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]sulfanyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[[3-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]sulfanyl]pyrazine-2-carboxamide?

The canonical SMILES for 3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[[3-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]sulfanyl]pyrazine-2-carboxamide is Cn1nccc1Nc1nccc(Sc2cnc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)c(C(N)=O)n2)c1Cl.

What is the InChIKey of 3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[[3-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]sulfanyl]pyrazine-2-carboxamide?

The InChIKey is DPMNOSKMQOTDEJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H28ClN9OS/c1-36-19(7-11-33-36)34-25-21(28)18(6-10-31-25)39-20-15-32-26(22(35-20)24(30)38)37-12-8-27(9-13-37)14-16-4-2-3-5-17(16)23(27)29/h2-7,10-11,15,23H,8-9,12-14,29H2,1H3,(H2,30,38)(H,31,34)/t23-/m1/s1.

What are the key properties of 3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[[3-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]sulfanyl]pyrazine-2-carboxamide?

3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[[3-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]sulfanyl]pyrazine-2-carboxamide has a molecular weight of 562.10 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[[3-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]sulfanyl]pyrazine-2-carboxamide is sourced from PubChem (CID 154662917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).