4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[5-bromo-2-(1-methoxypropan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(1-methoxypropan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;methane;1-methoxypropan-2-amine

C89H140BBr2ClN16O12 — CID 167687932

About 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[5-bromo-2-(1-methoxypropan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(1-methoxypropan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;methane;1-methoxypropan-2-amine

4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[5-bromo-2-(1-methoxypropan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(1-methoxypropan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;methane;1-methoxypropan-2-amine (PubChem CID 167687932) has the molecular formula C89H140BBr2ClN16O12 and a molecular weight of 1832.27 g/mol. Its IUPAC name is 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[5-bromo-2-(1-methoxypropan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(1-methoxypropan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;methane;1-methoxypropan-2-amine.

Molecular Properties

• Compound Name: 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[5-bromo-2-(1-methoxypropan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(1-methoxypropan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;methane;1-methoxypropan-2-amine
• PubChem CID: 167687932
• Molecular Formula: C89H140BBr2ClN16O12
• Molecular Weight: 1832.27 g/mol
• Exact Mass: 1828.90
• IUPAC Name: 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[5-bromo-2-(1-methoxypropan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(1-methoxypropan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;methane;1-methoxypropan-2-amine
• SMILES: C.C.C.CC(C)(C)OC(=O)N1CCN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.COCC(C)N.COCC(C)Nc1ncc2c(-c3ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)cc3)cn(C3CCC(O)CC3)c2n1.COCC(C)Nc1ncc2c(Br)cn(C3CCC(O)CC3)c2n1.OC1CCC(n2cc(Br)c3cnc(Cl)nc32)CC1
• InChI: InChI=1S/C32H46N6O4.C22H35BN2O4.C16H23BrN4O2.C12H13BrClN3O.C4H11NO.3CH4/c1-22(21-41-5)34-30-33-18-27-28(20-38(29(27)35-30)25-10-12-26(39)13-11-25)24-8-6-23(7-9-24)19-36-14-16-37(17-15-36)31(40)42-32(2,3)4;1-20(2,3)27-19(26)25-14-12-24(13-15-25)16-17-8-10-18(11-9-17)23-28-21(4,5)22(6,7)29-23;1-10(9-23-2)19-16-18-7-13-14(17)8-21(15(13)20-16)11-3-5-12(22)6-4-11;13-10-6-17(7-1-3-8(18)4-2-7)11-9(10)5-15-12(14)16-11;1-4(5)3-6-2;;;/h6-9,18,20,22,25-26,39H,10-17,19,21H2,1-5H3,(H,33,34,35);8-11H,12-16H2,1-7H3;7-8,10-12,22H,3-6,9H2,1-2H3,(H,18,19,20);5-8,18H,1-4H2;4H,3,5H2,1-2H3;3*1H4
• InChIKey: WMKDYCYGSYNBCA-UHFFFAOYSA-N
• XLogP: 16.44
• TPSA: 314.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1832.27
LogP ≤ 5	16.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[5-bromo-2-(1-methoxypropan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(1-methoxypropan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;methane;1-methoxypropan-2-amine?

The IUPAC name of 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[5-bromo-2-(1-methoxypropan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(1-methoxypropan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;methane;1-methoxypropan-2-amine (CID 167687932) is 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[5-bromo-2-(1-methoxypropan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(1-methoxypropan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;methane;1-methoxypropan-2-amine.

What is the SMILES notation for 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[5-bromo-2-(1-methoxypropan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(1-methoxypropan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;methane;1-methoxypropan-2-amine?

The canonical SMILES for 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[5-bromo-2-(1-methoxypropan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(1-methoxypropan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;methane;1-methoxypropan-2-amine is C.C.C.CC(C)(C)OC(=O)N1CCN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.COCC(C)N.COCC(C)Nc1ncc2c(-c3ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)cc3)cn(C3CCC(O)CC3)c2n1.COCC(C)Nc1ncc2c(Br)cn(C3CCC(O)CC3)c2n1.OC1CCC(n2cc(Br)c3cnc(Cl)nc32)CC1.

What is the InChIKey of 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[5-bromo-2-(1-methoxypropan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(1-methoxypropan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;methane;1-methoxypropan-2-amine?

The InChIKey is WMKDYCYGSYNBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N6O4.C22H35BN2O4.C16H23BrN4O2.C12H13BrClN3O.C4H11NO.3CH4/c1-22(21-41-5)34-30-33-18-27-28(20-38(29(27)35-30)25-10-12-26(39)13-11-25)24-8-6-23(7-9-24)19-36-14-16-37(17-15-36)31(40)42-32(2,3)4;1-20(2,3)27-19(26)25-14-12-24(13-15-25)16-17-8-10-18(11-9-17)23-28-21(4,5)22(6,7)29-23;1-10(9-23-2)19-16-18-7-13-14(17)8-21(15(13)20-16)11-3-5-12(22)6-4-11;13-10-6-17(7-1-3-8(18)4-2-7)11-9(10)5-15-12(14)16-11;1-4(5)3-6-2;;;/h6-9,18,20,22,25-26,39H,10-17,19,21H2,1-5H3,(H,33,34,35);8-11H,12-16H2,1-7H3;7-8,10-12,22H,3-6,9H2,1-2H3,(H,18,19,20);5-8,18H,1-4H2;4H,3,5H2,1-2H3;3*1H4.

What are the key properties of 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[5-bromo-2-(1-methoxypropan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(1-methoxypropan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;methane;1-methoxypropan-2-amine?

4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[5-bromo-2-(1-methoxypropan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(1-methoxypropan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;methane;1-methoxypropan-2-amine has a molecular weight of 1832.27 g/mol, XLogP of 16.44, 19 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[5-bromo-2-(1-methoxypropan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(1-methoxypropan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;methane;1-methoxypropan-2-amine is sourced from PubChem (CID 167687932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).