4-[(Z)-amino-[3-amino-6-ethyl-1-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]methylsulfanyl]pyrazin-2-ylidene]methyl]-N-(4-amino-2-pyridinyl)benzamide;propane

C33H46N8O3S — CID 144510383

About 4-[(Z)-amino-[3-amino-6-ethyl-1-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]methylsulfanyl]pyrazin-2-ylidene]methyl]-N-(4-amino-2-pyridinyl)benzamide;propane

4-[(Z)-amino-[3-amino-6-ethyl-1-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]methylsulfanyl]pyrazin-2-ylidene]methyl]-N-(4-amino-2-pyridinyl)benzamide;propane (PubChem CID 144510383) has the molecular formula C33H46N8O3S and a molecular weight of 634.85 g/mol. Its IUPAC name is 4-[(Z)-amino-[3-amino-6-ethyl-1-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]methylsulfanyl]pyrazin-2-ylidene]methyl]-N-(4-amino-2-pyridinyl)benzamide;propane.

Molecular Properties

• Compound Name: 4-[(Z)-amino-[3-amino-6-ethyl-1-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]methylsulfanyl]pyrazin-2-ylidene]methyl]-N-(4-amino-2-pyridinyl)benzamide;propane
• PubChem CID: 144510383
• Molecular Formula: C33H46N8O3S
• Molecular Weight: 634.85 g/mol
• Exact Mass: 634.34
• IUPAC Name: 4-[(Z)-amino-[3-amino-6-ethyl-1-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]methylsulfanyl]pyrazin-2-ylidene]methyl]-N-(4-amino-2-pyridinyl)benzamide;propane
• SMILES: CCC.CCC1=CN=C(N)/C(=C(/N)c2ccc(C(=O)Nc3cc(N)ccn3)cc2)N1SC[C@@H]1CCCN(C(=O)C2(C)COC2)C1
• InChI: InChI=1S/C30H38N8O3S.C3H8/c1-3-23-14-35-27(33)26(38(23)42-16-19-5-4-12-37(15-19)29(40)30(2)17-41-18-30)25(32)20-6-8-21(9-7-20)28(39)36-24-13-22(31)10-11-34-24;1-3-2/h6-11,13-14,19H,3-5,12,15-18,32H2,1-2H3,(H2,33,35)(H3,31,34,36,39);3H2,1-2H3/b26-25-;/t19-;/m1./s1
• InChIKey: YPBMCGDCESWYIZ-MWCPUOIWSA-N
• XLogP: 4.81
• TPSA: 165.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.85
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-amino-[3-amino-6-ethyl-1-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]methylsulfanyl]pyrazin-2-ylidene]methyl]-N-(4-amino-2-pyridinyl)benzamide;propane?

The IUPAC name of 4-[(Z)-amino-[3-amino-6-ethyl-1-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]methylsulfanyl]pyrazin-2-ylidene]methyl]-N-(4-amino-2-pyridinyl)benzamide;propane (CID 144510383) is 4-[(Z)-amino-[3-amino-6-ethyl-1-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]methylsulfanyl]pyrazin-2-ylidene]methyl]-N-(4-amino-2-pyridinyl)benzamide;propane.

What is the SMILES notation for 4-[(Z)-amino-[3-amino-6-ethyl-1-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]methylsulfanyl]pyrazin-2-ylidene]methyl]-N-(4-amino-2-pyridinyl)benzamide;propane?

The canonical SMILES for 4-[(Z)-amino-[3-amino-6-ethyl-1-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]methylsulfanyl]pyrazin-2-ylidene]methyl]-N-(4-amino-2-pyridinyl)benzamide;propane is CCC.CCC1=CN=C(N)/C(=C(/N)c2ccc(C(=O)Nc3cc(N)ccn3)cc2)N1SC[C@@H]1CCCN(C(=O)C2(C)COC2)C1.

What is the InChIKey of 4-[(Z)-amino-[3-amino-6-ethyl-1-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]methylsulfanyl]pyrazin-2-ylidene]methyl]-N-(4-amino-2-pyridinyl)benzamide;propane?

The InChIKey is YPBMCGDCESWYIZ-MWCPUOIWSA-N. The full InChI is InChI=1S/C30H38N8O3S.C3H8/c1-3-23-14-35-27(33)26(38(23)42-16-19-5-4-12-37(15-19)29(40)30(2)17-41-18-30)25(32)20-6-8-21(9-7-20)28(39)36-24-13-22(31)10-11-34-24;1-3-2/h6-11,13-14,19H,3-5,12,15-18,32H2,1-2H3,(H2,33,35)(H3,31,34,36,39);3H2,1-2H3/b26-25-;/t19-;/m1./s1.

What are the key properties of 4-[(Z)-amino-[3-amino-6-ethyl-1-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]methylsulfanyl]pyrazin-2-ylidene]methyl]-N-(4-amino-2-pyridinyl)benzamide;propane?

4-[(Z)-amino-[3-amino-6-ethyl-1-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]methylsulfanyl]pyrazin-2-ylidene]methyl]-N-(4-amino-2-pyridinyl)benzamide;propane has a molecular weight of 634.85 g/mol, XLogP of 4.81, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-amino-[3-amino-6-ethyl-1-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]methylsulfanyl]pyrazin-2-ylidene]methyl]-N-(4-amino-2-pyridinyl)benzamide;propane is sourced from PubChem (CID 144510383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).