(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide

C23H24ClFN8OS — CID 142434126

About (3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide

(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide (PubChem CID 142434126) has the molecular formula C23H24ClFN8OS and a molecular weight of 515.02 g/mol. Its IUPAC name is (3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide.

Molecular Properties

• Compound Name: (3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide
• PubChem CID: 142434126
• Molecular Formula: C23H24ClFN8OS
• Molecular Weight: 515.02 g/mol
• Exact Mass: 514.15
• IUPAC Name: (3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide
• SMILES: NC(=O)c1cc2c(cc1F)CC1(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC1)[C@@H]2N
• InChI: InChI=1S/C23H24ClFN8OS/c24-17-15(1-4-30-19(17)27)35-22-20(28)32-16(10-31-22)33-5-2-23(3-6-33)9-11-7-14(25)13(21(29)34)8-12(11)18(23)26/h1,4,7-8,10,18H,2-3,5-6,9,26H2,(H2,27,30)(H2,28,32)(H2,29,34)/t18-/m1/s1
• InChIKey: XHMVTKGMHMCRFA-GOSISDBHSA-N
• XLogP: 2.92
• TPSA: 163.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.02
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide (CID 142434126) is (3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide.

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

The canonical SMILES for (3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide is NC(=O)c1cc2c(cc1F)CC1(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC1)[C@@H]2N.

What is the InChIKey of (3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide?

The InChIKey is XHMVTKGMHMCRFA-GOSISDBHSA-N. The full InChI is InChI=1S/C23H24ClFN8OS/c24-17-15(1-4-30-19(17)27)35-22-20(28)32-16(10-31-22)33-5-2-23(3-6-33)9-11-7-14(25)13(21(29)34)8-12(11)18(23)26/h1,4,7-8,10,18H,2-3,5-6,9,26H2,(H2,27,30)(H2,28,32)(H2,29,34)/t18-/m1/s1.

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

(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide has a molecular weight of 515.02 g/mol, XLogP of 2.92, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide is sourced from PubChem (CID 142434126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).