tert-butyl 9-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate

C28H41ClN8O4S — CID 171782778

About tert-butyl 9-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 171782778) has the molecular formula C28H41ClN8O4S and a molecular weight of 621.21 g/mol. Its IUPAC name is tert-butyl 9-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 9-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate
• PubChem CID: 171782778
• Molecular Formula: C28H41ClN8O4S
• Molecular Weight: 621.21 g/mol
• Exact Mass: 620.27
• IUPAC Name: tert-butyl 9-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate
• SMILES: CC(C)(C)OC(=O)NC1CN(C(=O)OC(C)(C)C)CCC12CCN(c1cnc(Sc3ccnc(N)c3Cl)c(N)n1)CC2
• InChI: InChI=1S/C28H41ClN8O4S/c1-26(2,3)40-24(38)34-18-16-37(25(39)41-27(4,5)6)14-10-28(18)8-12-36(13-9-28)19-15-33-23(22(31)35-19)42-17-7-11-32-21(30)20(17)29/h7,11,15,18H,8-10,12-14,16H2,1-6H3,(H2,30,32)(H2,31,35)(H,34,38)
• InChIKey: QPUFRNXGJRSKSM-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 161.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.21
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

The IUPAC name of tert-butyl 9-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 171782778) is tert-butyl 9-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate.

What is the SMILES notation for tert-butyl 9-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

The canonical SMILES for tert-butyl 9-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate is CC(C)(C)OC(=O)NC1CN(C(=O)OC(C)(C)C)CCC12CCN(c1cnc(Sc3ccnc(N)c3Cl)c(N)n1)CC2.

What is the InChIKey of tert-butyl 9-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

The InChIKey is QPUFRNXGJRSKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41ClN8O4S/c1-26(2,3)40-24(38)34-18-16-37(25(39)41-27(4,5)6)14-10-28(18)8-12-36(13-9-28)19-15-33-23(22(31)35-19)42-17-7-11-32-21(30)20(17)29/h7,11,15,18H,8-10,12-14,16H2,1-6H3,(H2,30,32)(H2,31,35)(H,34,38).

What are the key properties of tert-butyl 9-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

tert-butyl 9-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 621.21 g/mol, XLogP of 4.96, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 9-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 171782778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).