[3-[[5-[4-[[3a-[[5-[4-[[2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methylcyclopentyl]methyl]-3-ethyl-1-benzothiophen-2-yl]-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-6-(hydroxymethyl)-2-methyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-2-yl]methyl]-3-ethyl-1-benzothiophen-2-yl]-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol

C87H101N15O5S4 — CID 91063988

About [3-[[5-[4-[[3a-[[5-[4-[[2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methylcyclopentyl]methyl]-3-ethyl-1-benzothiophen-2-yl]-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-6-(hydroxymethyl)-2-methyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-2-yl]methyl]-3-ethyl-1-benzothiophen-2-yl]-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol

[3-[[5-[4-[[3a-[[5-[4-[[2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methylcyclopentyl]methyl]-3-ethyl-1-benzothiophen-2-yl]-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-6-(hydroxymethyl)-2-methyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-2-yl]methyl]-3-ethyl-1-benzothiophen-2-yl]-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol (PubChem CID 91063988) has the molecular formula C87H101N15O5S4 and a molecular weight of 1565.13 g/mol. Its IUPAC name is [3-[[5-[4-[[3a-[[5-[4-[[2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methylcyclopentyl]methyl]-3-ethyl-1-benzothiophen-2-yl]-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-6-(hydroxymethyl)-2-methyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-2-yl]methyl]-3-ethyl-1-benzothiophen-2-yl]-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol.

Molecular Properties

• Compound Name: [3-[[5-[4-[[3a-[[5-[4-[[2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methylcyclopentyl]methyl]-3-ethyl-1-benzothiophen-2-yl]-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-6-(hydroxymethyl)-2-methyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-2-yl]methyl]-3-ethyl-1-benzothiophen-2-yl]-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
• PubChem CID: 91063988
• Molecular Formula: C87H101N15O5S4
• Molecular Weight: 1565.13 g/mol
• Exact Mass: 1563.70
• IUPAC Name: [3-[[5-[4-[[3a-[[5-[4-[[2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methylcyclopentyl]methyl]-3-ethyl-1-benzothiophen-2-yl]-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-6-(hydroxymethyl)-2-methyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-2-yl]methyl]-3-ethyl-1-benzothiophen-2-yl]-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
• SMILES: CCc1c(-c2c(C)nc(NCc3ncccc3C)nc2NC2(C)CCC(CO)C2C)sc2cccc(CC3(C)OC4C(CO)CCC4(Nc4nc(NCc5ncccc5C)nc(C)c4-c4sc5cccc(CC6C(CO)CCC6(C)Nc6nc(NCc7ccc(C)s7)nc(C)c6-c6nc7ccccc7s6)c5c4CC)O3)c12
• InChI: InChI=1S/C87H101N15O5S4/c1-13-60-72-54(39-62-57(45-104)32-35-85(62,11)101-79-71(80-96-63-25-15-16-26-66(63)111-80)53(9)95-81(99-79)90-41-59-30-29-49(5)108-59)23-17-27-67(72)109-74(60)70-52(8)94-83(92-43-65-48(4)22-20-38-89-65)98-78(70)102-87-36-33-58(46-105)76(87)106-86(12,107-87)40-55-24-18-28-68-73(55)61(14-2)75(110-68)69-51(7)93-82(91-42-64-47(3)21-19-37-88-64)97-77(69)100-84(10)34-31-56(44-103)50(84)6/h15-30,37-38,50,56-58,62,76,103-105H,13-14,31-36,39-46H2,1-12H3,(H2,90,95,99,101)(H2,91,93,97,100)(H2,92,94,98,102)
• InChIKey: BTLOAYWZRZMJKJ-UHFFFAOYSA-N
• XLogP: 18.29
• TPSA: 267.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 27
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1565.13
LogP ≤ 5	18.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of [3-[[5-[4-[[3a-[[5-[4-[[2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methylcyclopentyl]methyl]-3-ethyl-1-benzothiophen-2-yl]-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-6-(hydroxymethyl)-2-methyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-2-yl]methyl]-3-ethyl-1-benzothiophen-2-yl]-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?

The IUPAC name of [3-[[5-[4-[[3a-[[5-[4-[[2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methylcyclopentyl]methyl]-3-ethyl-1-benzothiophen-2-yl]-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-6-(hydroxymethyl)-2-methyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-2-yl]methyl]-3-ethyl-1-benzothiophen-2-yl]-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol (CID 91063988) is [3-[[5-[4-[[3a-[[5-[4-[[2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methylcyclopentyl]methyl]-3-ethyl-1-benzothiophen-2-yl]-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-6-(hydroxymethyl)-2-methyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-2-yl]methyl]-3-ethyl-1-benzothiophen-2-yl]-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol.

What is the SMILES notation for [3-[[5-[4-[[3a-[[5-[4-[[2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methylcyclopentyl]methyl]-3-ethyl-1-benzothiophen-2-yl]-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-6-(hydroxymethyl)-2-methyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-2-yl]methyl]-3-ethyl-1-benzothiophen-2-yl]-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?

The canonical SMILES for [3-[[5-[4-[[3a-[[5-[4-[[2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methylcyclopentyl]methyl]-3-ethyl-1-benzothiophen-2-yl]-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-6-(hydroxymethyl)-2-methyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-2-yl]methyl]-3-ethyl-1-benzothiophen-2-yl]-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol is CCc1c(-c2c(C)nc(NCc3ncccc3C)nc2NC2(C)CCC(CO)C2C)sc2cccc(CC3(C)OC4C(CO)CCC4(Nc4nc(NCc5ncccc5C)nc(C)c4-c4sc5cccc(CC6C(CO)CCC6(C)Nc6nc(NCc7ccc(C)s7)nc(C)c6-c6nc7ccccc7s6)c5c4CC)O3)c12.

What is the InChIKey of [3-[[5-[4-[[3a-[[5-[4-[[2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methylcyclopentyl]methyl]-3-ethyl-1-benzothiophen-2-yl]-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-6-(hydroxymethyl)-2-methyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-2-yl]methyl]-3-ethyl-1-benzothiophen-2-yl]-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?

The InChIKey is BTLOAYWZRZMJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H101N15O5S4/c1-13-60-72-54(39-62-57(45-104)32-35-85(62,11)101-79-71(80-96-63-25-15-16-26-66(63)111-80)53(9)95-81(99-79)90-41-59-30-29-49(5)108-59)23-17-27-67(72)109-74(60)70-52(8)94-83(92-43-65-48(4)22-20-38-89-65)98-78(70)102-87-36-33-58(46-105)76(87)106-86(12,107-87)40-55-24-18-28-68-73(55)61(14-2)75(110-68)69-51(7)93-82(91-42-64-47(3)21-19-37-88-64)97-77(69)100-84(10)34-31-56(44-103)50(84)6/h15-30,37-38,50,56-58,62,76,103-105H,13-14,31-36,39-46H2,1-12H3,(H2,90,95,99,101)(H2,91,93,97,100)(H2,92,94,98,102).

What are the key properties of [3-[[5-[4-[[3a-[[5-[4-[[2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methylcyclopentyl]methyl]-3-ethyl-1-benzothiophen-2-yl]-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-6-(hydroxymethyl)-2-methyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-2-yl]methyl]-3-ethyl-1-benzothiophen-2-yl]-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?

[3-[[5-[4-[[3a-[[5-[4-[[2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methylcyclopentyl]methyl]-3-ethyl-1-benzothiophen-2-yl]-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-6-(hydroxymethyl)-2-methyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-2-yl]methyl]-3-ethyl-1-benzothiophen-2-yl]-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol has a molecular weight of 1565.13 g/mol, XLogP of 18.29, 27 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-[4-[[3a-[[5-[4-[[2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methylcyclopentyl]methyl]-3-ethyl-1-benzothiophen-2-yl]-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-6-(hydroxymethyl)-2-methyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-2-yl]methyl]-3-ethyl-1-benzothiophen-2-yl]-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol is sourced from PubChem (CID 91063988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).