3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]-N-[2-[2-[3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanyl-1,2-dihydrothieno[2,3-d]pyrimidin-5-yl]prop-2-ynoylamino]ethoxy]ethyl]prop-2-ynamide

C39H46N12O4S3 — CID 168959880

About 3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]-N-[2-[2-[3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanyl-1,2-dihydrothieno[2,3-d]pyrimidin-5-yl]prop-2-ynoylamino]ethoxy]ethyl]prop-2-ynamide

3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]-N-[2-[2-[3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanyl-1,2-dihydrothieno[2,3-d]pyrimidin-5-yl]prop-2-ynoylamino]ethoxy]ethyl]prop-2-ynamide (PubChem CID 168959880) has the molecular formula C39H46N12O4S3 and a molecular weight of 843.08 g/mol. Its IUPAC name is 3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]-N-[2-[2-[3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanyl-1,2-dihydrothieno[2,3-d]pyrimidin-5-yl]prop-2-ynoylamino]ethoxy]ethyl]prop-2-ynamide.

Molecular Properties

• Compound Name: 3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]-N-[2-[2-[3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanyl-1,2-dihydrothieno[2,3-d]pyrimidin-5-yl]prop-2-ynoylamino]ethoxy]ethyl]prop-2-ynamide
• PubChem CID: 168959880
• Molecular Formula: C39H46N12O4S3
• Molecular Weight: 843.08 g/mol
• Exact Mass: 842.29
• IUPAC Name: 3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]-N-[2-[2-[3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanyl-1,2-dihydrothieno[2,3-d]pyrimidin-5-yl]prop-2-ynoylamino]ethoxy]ethyl]prop-2-ynamide
• SMILES: CCCSc1nc(NCCN)c(N)c(N(N)Cc2ccc(C#CC(=O)NCCOCCNC(=O)C#Cc3c(C)sc4c3C(=O)N(c3cc(C)ccn3)C(S)N4)cc2)n1
• InChI: InChI=1S/C39H46N12O4S3/c1-4-21-57-38-47-34(46-16-14-40)33(41)35(48-38)50(42)23-27-7-5-26(6-8-27)9-11-30(52)44-17-19-55-20-18-45-31(53)12-10-28-25(3)58-36-32(28)37(54)51(39(56)49-36)29-22-24(2)13-15-43-29/h5-8,13,15,22,39,49,56H,4,14,16-21,23,40-42H2,1-3H3,(H,44,52)(H,45,53)(H,46,47,48)
• InChIKey: FSNHVVSWDVDOSS-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 231.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.08
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]-N-[2-[2-[3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanyl-1,2-dihydrothieno[2,3-d]pyrimidin-5-yl]prop-2-ynoylamino]ethoxy]ethyl]prop-2-ynamide?

The IUPAC name of 3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]-N-[2-[2-[3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanyl-1,2-dihydrothieno[2,3-d]pyrimidin-5-yl]prop-2-ynoylamino]ethoxy]ethyl]prop-2-ynamide (CID 168959880) is 3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]-N-[2-[2-[3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanyl-1,2-dihydrothieno[2,3-d]pyrimidin-5-yl]prop-2-ynoylamino]ethoxy]ethyl]prop-2-ynamide.

What is the SMILES notation for 3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]-N-[2-[2-[3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanyl-1,2-dihydrothieno[2,3-d]pyrimidin-5-yl]prop-2-ynoylamino]ethoxy]ethyl]prop-2-ynamide?

The canonical SMILES for 3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]-N-[2-[2-[3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanyl-1,2-dihydrothieno[2,3-d]pyrimidin-5-yl]prop-2-ynoylamino]ethoxy]ethyl]prop-2-ynamide is CCCSc1nc(NCCN)c(N)c(N(N)Cc2ccc(C#CC(=O)NCCOCCNC(=O)C#Cc3c(C)sc4c3C(=O)N(c3cc(C)ccn3)C(S)N4)cc2)n1.

What is the InChIKey of 3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]-N-[2-[2-[3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanyl-1,2-dihydrothieno[2,3-d]pyrimidin-5-yl]prop-2-ynoylamino]ethoxy]ethyl]prop-2-ynamide?

The InChIKey is FSNHVVSWDVDOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N12O4S3/c1-4-21-57-38-47-34(46-16-14-40)33(41)35(48-38)50(42)23-27-7-5-26(6-8-27)9-11-30(52)44-17-19-55-20-18-45-31(53)12-10-28-25(3)58-36-32(28)37(54)51(39(56)49-36)29-22-24(2)13-15-43-29/h5-8,13,15,22,39,49,56H,4,14,16-21,23,40-42H2,1-3H3,(H,44,52)(H,45,53)(H,46,47,48).

What are the key properties of 3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]-N-[2-[2-[3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanyl-1,2-dihydrothieno[2,3-d]pyrimidin-5-yl]prop-2-ynoylamino]ethoxy]ethyl]prop-2-ynamide?

3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]-N-[2-[2-[3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanyl-1,2-dihydrothieno[2,3-d]pyrimidin-5-yl]prop-2-ynoylamino]ethoxy]ethyl]prop-2-ynamide has a molecular weight of 843.08 g/mol, XLogP of 2.82, 16 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]-N-[2-[2-[3-[6-methyl-3-(4-methyl-2-pyridinyl)-4-oxo-2-sulfanyl-1,2-dihydrothieno[2,3-d]pyrimidin-5-yl]prop-2-ynoylamino]ethoxy]ethyl]prop-2-ynamide is sourced from PubChem (CID 168959880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).