tert-butyl (3S)-4-[6-[(5-chloro-2-methoxy-3-pyridinyl)amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate;10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

C93H114ClN21O11 — CID 157391360

About tert-butyl (3S)-4-[6-[(5-chloro-2-methoxy-3-pyridinyl)amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate;10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

tert-butyl (3S)-4-[6-[(5-chloro-2-methoxy-3-pyridinyl)amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate;10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (PubChem CID 157391360) has the molecular formula C93H114ClN21O11 and a molecular weight of 1737.52 g/mol. Its IUPAC name is tert-butyl (3S)-4-[6-[(5-chloro-2-methoxy-3-pyridinyl)amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate;10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[6-[(5-chloro-2-methoxy-3-pyridinyl)amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate;10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
• PubChem CID: 157391360
• Molecular Formula: C93H114ClN21O11
• Molecular Weight: 1737.52 g/mol
• Exact Mass: 1735.87
• IUPAC Name: tert-butyl (3S)-4-[6-[(5-chloro-2-methoxy-3-pyridinyl)amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate;10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
• SMILES: COc1ncc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc1Nc1ccc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)cn1.COc1ncc(Cl)cc1Nc1ccc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)cn1.C[C@H]1CNCCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)c[nH]c2=O)nc1
• InChI: InChI=1S/C39H48N8O5.C33H38N8O3.C21H28ClN5O3/c1-24-22-44(37(50)52-38(2,3)4)12-13-45(24)27-8-9-33(41-21-27)43-30-16-26(20-42-35(30)51-7)28-10-11-40-34(29(28)23-48)47-15-14-46-31(36(47)49)17-25-18-39(5,6)19-32(25)46;1-20-16-34-8-9-39(20)23-4-5-29(36-18-23)38-26-12-22(17-37-31(26)43)24-6-7-35-30(25(24)19-42)41-11-10-40-27(32(41)44)13-21-14-33(2,3)15-28(21)40;1-14-13-26(20(28)30-21(2,3)4)8-9-27(14)16-6-7-18(23-12-16)25-17-10-15(22)11-24-19(17)29-5/h8-11,16-17,20-21,24,48H,12-15,18-19,22-23H2,1-7H3,(H,41,43);4-7,12-13,17-18,20,34,42H,8-11,14-16,19H2,1-3H3,(H,36,38)(H,37,43);6-7,10-12,14H,8-9,13H2,1-5H3,(H,23,25)/t24-;20-;14-/m000/s1
• InChIKey: BMAUTDTXMDNDRC-SAHOUCHLSA-N
• XLogP: 13.60
• TPSA: 349.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 17
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1737.52
LogP ≤ 5	13.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[6-[(5-chloro-2-methoxy-3-pyridinyl)amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate;10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?

The IUPAC name of tert-butyl (3S)-4-[6-[(5-chloro-2-methoxy-3-pyridinyl)amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate;10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (CID 157391360) is tert-butyl (3S)-4-[6-[(5-chloro-2-methoxy-3-pyridinyl)amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate;10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one.

What is the SMILES notation for tert-butyl (3S)-4-[6-[(5-chloro-2-methoxy-3-pyridinyl)amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate;10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?

The canonical SMILES for tert-butyl (3S)-4-[6-[(5-chloro-2-methoxy-3-pyridinyl)amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate;10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is COc1ncc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc1Nc1ccc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)cn1.COc1ncc(Cl)cc1Nc1ccc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)cn1.C[C@H]1CNCCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)c[nH]c2=O)nc1.

What is the InChIKey of tert-butyl (3S)-4-[6-[(5-chloro-2-methoxy-3-pyridinyl)amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate;10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?

The InChIKey is BMAUTDTXMDNDRC-SAHOUCHLSA-N. The full InChI is InChI=1S/C39H48N8O5.C33H38N8O3.C21H28ClN5O3/c1-24-22-44(37(50)52-38(2,3)4)12-13-45(24)27-8-9-33(41-21-27)43-30-16-26(20-42-35(30)51-7)28-10-11-40-34(29(28)23-48)47-15-14-46-31(36(47)49)17-25-18-39(5,6)19-32(25)46;1-20-16-34-8-9-39(20)23-4-5-29(36-18-23)38-26-12-22(17-37-31(26)43)24-6-7-35-30(25(24)19-42)41-11-10-40-27(32(41)44)13-21-14-33(2,3)15-28(21)40;1-14-13-26(20(28)30-21(2,3)4)8-9-27(14)16-6-7-18(23-12-16)25-17-10-15(22)11-24-19(17)29-5/h8-11,16-17,20-21,24,48H,12-15,18-19,22-23H2,1-7H3,(H,41,43);4-7,12-13,17-18,20,34,42H,8-11,14-16,19H2,1-3H3,(H,36,38)(H,37,43);6-7,10-12,14H,8-9,13H2,1-5H3,(H,23,25)/t24-;20-;14-/m000/s1.

What are the key properties of tert-butyl (3S)-4-[6-[(5-chloro-2-methoxy-3-pyridinyl)amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate;10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?

tert-butyl (3S)-4-[6-[(5-chloro-2-methoxy-3-pyridinyl)amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate;10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one has a molecular weight of 1737.52 g/mol, XLogP of 13.60, 17 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[6-[(5-chloro-2-methoxy-3-pyridinyl)amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate;10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is sourced from PubChem (CID 157391360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).