2-[3-[(3-acetylimidazolidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[[4-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]-2-pyridinyl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C101H114N26O12S4 — CID 161096950

About 2-[3-[(3-acetylimidazolidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[[4-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]-2-pyridinyl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

2-[3-[(3-acetylimidazolidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[[4-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]-2-pyridinyl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 161096950) has the molecular formula C101H114N26O12S4 and a molecular weight of 2012.46 g/mol. Its IUPAC name is 2-[3-[(3-acetylimidazolidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[[4-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]-2-pyridinyl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 2-[3-[(3-acetylimidazolidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[[4-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]-2-pyridinyl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
• PubChem CID: 161096950
• Molecular Formula: C101H114N26O12S4
• Molecular Weight: 2012.46 g/mol
• Exact Mass: 2010.80
• IUPAC Name: 2-[3-[(3-acetylimidazolidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[[4-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]-2-pyridinyl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
• SMILES: C=S(=O)(c1cccc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1)N1CCN(C(C)=O)C1.C=S(=O)(c1cccc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1)N1CC[C@@H](O)C1.C=S(=O)(c1cccc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1)N1CC[C@H](O)C1.C=S(=O)(c1ccnc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1)N1CCC(O)CC1
• InChI: InChI=1S/C26H29N7O3S.C25H29N7O3S.2C25H28N6O3S/c1-17-9-10-22-21(13-17)25(35)31(4)23-15-27-26(29-24(23)30(22)3)28-19-7-6-8-20(14-19)37(5,36)33-12-11-32(16-33)18(2)34;1-16-5-6-20-19(13-16)24(34)31(3)21-15-27-25(29-23(21)30(20)2)28-22-14-18(7-10-26-22)36(4,35)32-11-8-17(33)9-12-32;2*1-16-8-9-21-20(12-16)24(33)30(3)22-14-26-25(28-23(22)29(21)2)27-17-6-5-7-19(13-17)35(4,34)31-11-10-18(32)15-31/h6-10,13-15H,5,11-12,16H2,1-4H3,(H,27,28,29);5-7,10,13-15,17,33H,4,8-9,11-12H2,1-3H3,(H,26,27,28,29);2*5-9,12-14,18,32H,4,10-11,15H2,1-3H3,(H,26,27,28)/t;;2*18-,35?/m..10/s1
• InChIKey: UHXNVWZHAJPWPE-OHWJVIKRSA-N
• XLogP: 11.61
• TPSA: 420.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 16
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2012.46
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-acetylimidazolidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[[4-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]-2-pyridinyl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

The IUPAC name of 2-[3-[(3-acetylimidazolidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[[4-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]-2-pyridinyl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 161096950) is 2-[3-[(3-acetylimidazolidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[[4-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]-2-pyridinyl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

What is the SMILES notation for 2-[3-[(3-acetylimidazolidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[[4-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]-2-pyridinyl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

The canonical SMILES for 2-[3-[(3-acetylimidazolidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[[4-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]-2-pyridinyl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is C=S(=O)(c1cccc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1)N1CCN(C(C)=O)C1.C=S(=O)(c1cccc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1)N1CC[C@@H](O)C1.C=S(=O)(c1cccc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1)N1CC[C@H](O)C1.C=S(=O)(c1ccnc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1)N1CCC(O)CC1.

What is the InChIKey of 2-[3-[(3-acetylimidazolidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[[4-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]-2-pyridinyl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

The InChIKey is UHXNVWZHAJPWPE-OHWJVIKRSA-N. The full InChI is InChI=1S/C26H29N7O3S.C25H29N7O3S.2C25H28N6O3S/c1-17-9-10-22-21(13-17)25(35)31(4)23-15-27-26(29-24(23)30(22)3)28-19-7-6-8-20(14-19)37(5,36)33-12-11-32(16-33)18(2)34;1-16-5-6-20-19(13-16)24(34)31(3)21-15-27-25(29-23(21)30(20)2)28-22-14-18(7-10-26-22)36(4,35)32-11-8-17(33)9-12-32;2*1-16-8-9-21-20(12-16)24(33)30(3)22-14-26-25(28-23(22)29(21)2)27-17-6-5-7-19(13-17)35(4,34)31-11-10-18(32)15-31/h6-10,13-15H,5,11-12,16H2,1-4H3,(H,27,28,29);5-7,10,13-15,17,33H,4,8-9,11-12H2,1-3H3,(H,26,27,28,29);2*5-9,12-14,18,32H,4,10-11,15H2,1-3H3,(H,26,27,28)/t;;2*18-,35?/m..10/s1.

What are the key properties of 2-[3-[(3-acetylimidazolidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[[4-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]-2-pyridinyl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

2-[3-[(3-acetylimidazolidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[[4-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]-2-pyridinyl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 2012.46 g/mol, XLogP of 11.61, 16 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3-acetylimidazolidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[[4-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]-2-pyridinyl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 161096950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).