4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[5-bromo-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis((2S)-pentan-2-amine);4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine;hydrochloride

C84H130BBr2Cl2N15O7 — CID 158509238

About 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[5-bromo-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis((2S)-pentan-2-amine);4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine;hydrochloride

4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[5-bromo-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis((2S)-pentan-2-amine);4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine;hydrochloride (PubChem CID 158509238) has the molecular formula C84H130BBr2Cl2N15O7 and a molecular weight of 1703.59 g/mol. Its IUPAC name is 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[5-bromo-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis((2S)-pentan-2-amine);4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine;hydrochloride.

Molecular Properties

• Compound Name: 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[5-bromo-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis((2S)-pentan-2-amine);4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine;hydrochloride
• PubChem CID: 158509238
• Molecular Formula: C84H130BBr2Cl2N15O7
• Molecular Weight: 1703.59 g/mol
• Exact Mass: 1699.81
• IUPAC Name: 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[5-bromo-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis((2S)-pentan-2-amine);4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine;hydrochloride
• SMILES: CC1(C)OB(c2ccc(CN3CCOCC3)cc2)OC1(C)C.CCC[C@H](C)N.CCC[C@H](C)N.CCC[C@H](C)Nc1ncc2c(-c3ccc(CN4CCOCC4)cc3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(Br)cn(C3CCC(O)CC3)c2n1.Cl.OC1CCC(n2cc(Br)c3cnc(Cl)nc32)CC1
• InChI: InChI=1S/C28H39N5O2.C17H26BNO3.C17H25BrN4O.C12H13BrClN3O.2C5H13N.ClH/c1-3-4-20(2)30-28-29-17-25-26(19-33(27(25)31-28)23-9-11-24(34)12-10-23)22-7-5-21(6-8-22)18-32-13-15-35-16-14-32;1-16(2)17(3,4)22-18(21-16)15-7-5-14(6-8-15)13-19-9-11-20-12-10-19;1-3-4-11(2)20-17-19-9-14-15(18)10-22(16(14)21-17)12-5-7-13(23)8-6-12;13-10-6-17(7-1-3-8(18)4-2-7)11-9(10)5-15-12(14)16-11;2*1-3-4-5(2)6;/h5-8,17,19-20,23-24,34H,3-4,9-16,18H2,1-2H3,(H,29,30,31);5-8H,9-13H2,1-4H3;9-13,23H,3-8H2,1-2H3,(H,19,20,21);5-8,18H,1-4H2;2*5H,3-4,6H2,1-2H3;1H/t20-,23?,24?;;11-,12?,13?;;2*5-;/m0.0.00./s1
• InChIKey: ZAYCPEQROSXSPR-RZQVVENZSA-N
• XLogP: 17.11
• TPSA: 272.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1703.59
LogP ≤ 5	17.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

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-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis((2S)-pentan-2-amine);4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine;hydrochloride?

The IUPAC name of 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[5-bromo-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis((2S)-pentan-2-amine);4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine;hydrochloride (CID 158509238) is 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[5-bromo-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis((2S)-pentan-2-amine);4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine;hydrochloride.

What is the SMILES notation for 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[5-bromo-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis((2S)-pentan-2-amine);4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine;hydrochloride?

The canonical SMILES for 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[5-bromo-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis((2S)-pentan-2-amine);4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine;hydrochloride is CC1(C)OB(c2ccc(CN3CCOCC3)cc2)OC1(C)C.CCC[C@H](C)N.CCC[C@H](C)N.CCC[C@H](C)Nc1ncc2c(-c3ccc(CN4CCOCC4)cc3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(Br)cn(C3CCC(O)CC3)c2n1.Cl.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-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis((2S)-pentan-2-amine);4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine;hydrochloride?

The InChIKey is ZAYCPEQROSXSPR-RZQVVENZSA-N. The full InChI is InChI=1S/C28H39N5O2.C17H26BNO3.C17H25BrN4O.C12H13BrClN3O.2C5H13N.ClH/c1-3-4-20(2)30-28-29-17-25-26(19-33(27(25)31-28)23-9-11-24(34)12-10-23)22-7-5-21(6-8-22)18-32-13-15-35-16-14-32;1-16(2)17(3,4)22-18(21-16)15-7-5-14(6-8-15)13-19-9-11-20-12-10-19;1-3-4-11(2)20-17-19-9-14-15(18)10-22(16(14)21-17)12-5-7-13(23)8-6-12;13-10-6-17(7-1-3-8(18)4-2-7)11-9(10)5-15-12(14)16-11;2*1-3-4-5(2)6;/h5-8,17,19-20,23-24,34H,3-4,9-16,18H2,1-2H3,(H,29,30,31);5-8H,9-13H2,1-4H3;9-13,23H,3-8H2,1-2H3,(H,19,20,21);5-8,18H,1-4H2;2*5H,3-4,6H2,1-2H3;1H/t20-,23?,24?;;11-,12?,13?;;2*5-;/m0.0.00./s1.

What are the key properties of 4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[5-bromo-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis((2S)-pentan-2-amine);4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine;hydrochloride?

4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[5-bromo-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis((2S)-pentan-2-amine);4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine;hydrochloride has a molecular weight of 1703.59 g/mol, XLogP of 17.11, 21 rotatable bonds, 7 hydrogen bond donors, and 22 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-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis((2S)-pentan-2-amine);4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine;hydrochloride is sourced from PubChem (CID 158509238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).