tert-butyl (2S)-4-(6-benzyl-2-chloro-5-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol

C64H95ClN14O6 — CID 159999482

About tert-butyl (2S)-4-(6-benzyl-2-chloro-5-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol

tert-butyl (2S)-4-(6-benzyl-2-chloro-5-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol (PubChem CID 159999482) has the molecular formula C64H95ClN14O6 and a molecular weight of 1192.01 g/mol. Its IUPAC name is tert-butyl (2S)-4-(6-benzyl-2-chloro-5-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-(6-benzyl-2-chloro-5-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol
• PubChem CID: 159999482
• Molecular Formula: C64H95ClN14O6
• Molecular Weight: 1192.01 g/mol
• Exact Mass: 1190.72
• IUPAC Name: tert-butyl (2S)-4-(6-benzyl-2-chloro-5-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol
• SMILES: C.C.CC1c2c(nc(Cl)nc2N2CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C2)CN1Cc1ccccc1.CC1c2c(nc(OC[C@@H]3CCCN3C)nc2N2CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C2)CN1Cc1ccccc1.CN1CCC[C@H]1CO
• InChI: InChI=1S/C31H43N7O3.C25H31ClN6O2.C6H13NO.2CH4/c1-22-27-26(20-37(22)18-23-10-7-6-8-11-23)33-29(40-21-25-12-9-15-35(25)5)34-28(27)36-16-17-38(24(19-36)13-14-32)30(39)41-31(2,3)4;1-17-21-20(16-31(17)14-18-8-6-5-7-9-18)28-23(26)29-22(21)30-12-13-32(19(15-30)10-11-27)24(33)34-25(2,3)4;1-7-4-2-3-6(7)5-8;;/h6-8,10-11,22,24-25H,9,12-13,15-21H2,1-5H3;5-9,17,19H,10,12-16H2,1-4H3;6,8H,2-5H2,1H3;2*1H4/t22?,24-,25-;17?,19-;6-;;/m000../s1
• InChIKey: OHZDMBDVVKTDPO-YPJNNWODSA-N
• XLogP: 10.26
• TPSA: 207.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1192.01
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(6-benzyl-2-chloro-5-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol?

The IUPAC name of tert-butyl (2S)-4-(6-benzyl-2-chloro-5-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol (CID 159999482) is tert-butyl (2S)-4-(6-benzyl-2-chloro-5-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol.

What is the SMILES notation for tert-butyl (2S)-4-(6-benzyl-2-chloro-5-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol?

The canonical SMILES for tert-butyl (2S)-4-(6-benzyl-2-chloro-5-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol is C.C.CC1c2c(nc(Cl)nc2N2CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C2)CN1Cc1ccccc1.CC1c2c(nc(OC[C@@H]3CCCN3C)nc2N2CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C2)CN1Cc1ccccc1.CN1CCC[C@H]1CO.

What is the InChIKey of tert-butyl (2S)-4-(6-benzyl-2-chloro-5-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol?

The InChIKey is OHZDMBDVVKTDPO-YPJNNWODSA-N. The full InChI is InChI=1S/C31H43N7O3.C25H31ClN6O2.C6H13NO.2CH4/c1-22-27-26(20-37(22)18-23-10-7-6-8-11-23)33-29(40-21-25-12-9-15-35(25)5)34-28(27)36-16-17-38(24(19-36)13-14-32)30(39)41-31(2,3)4;1-17-21-20(16-31(17)14-18-8-6-5-7-9-18)28-23(26)29-22(21)30-12-13-32(19(15-30)10-11-27)24(33)34-25(2,3)4;1-7-4-2-3-6(7)5-8;;/h6-8,10-11,22,24-25H,9,12-13,15-21H2,1-5H3;5-9,17,19H,10,12-16H2,1-4H3;6,8H,2-5H2,1H3;2*1H4/t22?,24-,25-;17?,19-;6-;;/m000../s1.

What are the key properties of tert-butyl (2S)-4-(6-benzyl-2-chloro-5-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol?

tert-butyl (2S)-4-(6-benzyl-2-chloro-5-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol has a molecular weight of 1192.01 g/mol, XLogP of 10.26, 12 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-(6-benzyl-2-chloro-5-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 159999482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).