2-(4-bromophenyl)-1,3-dioxolane;2-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-methyl-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine;1-[4-(1,3-dioxolan-2-yl)phenyl]-3-fluoropyrazole;5-fluoro-1H-pyrazole;4-(3-fluoropyrazol-1-yl)benzaldehyde;6-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane;hydrochloride

C84H84BrClF4N22O5 — CID 164952057

About 2-(4-bromophenyl)-1,3-dioxolane;2-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-methyl-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine;1-[4-(1,3-dioxolan-2-yl)phenyl]-3-fluoropyrazole;5-fluoro-1H-pyrazole;4-(3-fluoropyrazol-1-yl)benzaldehyde;6-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane;hydrochloride

2-(4-bromophenyl)-1,3-dioxolane;2-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-methyl-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine;1-[4-(1,3-dioxolan-2-yl)phenyl]-3-fluoropyrazole;5-fluoro-1H-pyrazole;4-(3-fluoropyrazol-1-yl)benzaldehyde;6-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane;hydrochloride (PubChem CID 164952057) has the molecular formula C84H84BrClF4N22O5 and a molecular weight of 1673.09 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1,3-dioxolane;2-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-methyl-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine;1-[4-(1,3-dioxolan-2-yl)phenyl]-3-fluoropyrazole;5-fluoro-1H-pyrazole;4-(3-fluoropyrazol-1-yl)benzaldehyde;6-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane;hydrochloride.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-1,3-dioxolane;2-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-methyl-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine;1-[4-(1,3-dioxolan-2-yl)phenyl]-3-fluoropyrazole;5-fluoro-1H-pyrazole;4-(3-fluoropyrazol-1-yl)benzaldehyde;6-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane;hydrochloride
• PubChem CID: 164952057
• Molecular Formula: C84H84BrClF4N22O5
• Molecular Weight: 1673.09 g/mol
• Exact Mass: 1670.58
• IUPAC Name: 2-(4-bromophenyl)-1,3-dioxolane;2-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-methyl-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine;1-[4-(1,3-dioxolan-2-yl)phenyl]-3-fluoropyrazole;5-fluoro-1H-pyrazole;4-(3-fluoropyrazol-1-yl)benzaldehyde;6-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane;hydrochloride
• SMILES: Brc1ccc(C2OCCO2)cc1.CC1=CC(Nc2cc(C)nc(-c3ccc(N4CC5CC(C4)N5)nc3)n2)=NC1.Cc1cc(Cc2cc(C)[nH]n2)nc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(-n4ccc(F)n4)cc3)nc2)n1.Cl.Fc1ccn(-c2ccc(C3OCCO3)cc2)n1.Fc1ccn[nH]1.O=Cc1ccc(-n2ccc(F)n2)cc1
• InChI: InChI=1S/C30H30FN9.C20H23N7.C12H11FN2O2.C10H7FN2O.C9H9BrO2.C3H3FN2.ClH/c1-19-11-23(13-24-12-20(2)35-36-24)34-30(33-19)22-5-8-29(32-15-22)38-17-26-14-27(18-38)39(26)16-21-3-6-25(7-4-21)40-10-9-28(31)37-40;1-12-5-17(21-8-12)25-18-6-13(2)23-20(26-18)14-3-4-19(22-9-14)27-10-15-7-16(11-27)24-15;13-11-5-6-15(14-11)10-3-1-9(2-4-10)12-16-7-8-17-12;11-10-5-6-13(12-10)9-3-1-8(7-14)2-4-9;10-8-3-1-7(2-4-8)9-11-5-6-12-9;4-3-1-2-5-6-3;/h3-12,15,26-27H,13-14,16-18H2,1-2H3,(H,35,36);3-6,9,15-16,24H,7-8,10-11H2,1-2H3,(H,21,23,25,26);1-6,12H,7-8H2;1-7H;1-4,9H,5-6H2;1-2H,(H,5,6);1H
• InChIKey: BECXBSRRYSNDBX-UHFFFAOYSA-N
• XLogP: 13.77
• TPSA: 288.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1673.09
LogP ≤ 5	13.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1,3-dioxolane;2-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-methyl-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine;1-[4-(1,3-dioxolan-2-yl)phenyl]-3-fluoropyrazole;5-fluoro-1H-pyrazole;4-(3-fluoropyrazol-1-yl)benzaldehyde;6-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane;hydrochloride?

The IUPAC name of 2-(4-bromophenyl)-1,3-dioxolane;2-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-methyl-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine;1-[4-(1,3-dioxolan-2-yl)phenyl]-3-fluoropyrazole;5-fluoro-1H-pyrazole;4-(3-fluoropyrazol-1-yl)benzaldehyde;6-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane;hydrochloride (CID 164952057) is 2-(4-bromophenyl)-1,3-dioxolane;2-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-methyl-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine;1-[4-(1,3-dioxolan-2-yl)phenyl]-3-fluoropyrazole;5-fluoro-1H-pyrazole;4-(3-fluoropyrazol-1-yl)benzaldehyde;6-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane;hydrochloride.

What is the SMILES notation for 2-(4-bromophenyl)-1,3-dioxolane;2-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-methyl-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine;1-[4-(1,3-dioxolan-2-yl)phenyl]-3-fluoropyrazole;5-fluoro-1H-pyrazole;4-(3-fluoropyrazol-1-yl)benzaldehyde;6-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane;hydrochloride?

The canonical SMILES for 2-(4-bromophenyl)-1,3-dioxolane;2-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-methyl-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine;1-[4-(1,3-dioxolan-2-yl)phenyl]-3-fluoropyrazole;5-fluoro-1H-pyrazole;4-(3-fluoropyrazol-1-yl)benzaldehyde;6-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane;hydrochloride is Brc1ccc(C2OCCO2)cc1.CC1=CC(Nc2cc(C)nc(-c3ccc(N4CC5CC(C4)N5)nc3)n2)=NC1.Cc1cc(Cc2cc(C)[nH]n2)nc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(-n4ccc(F)n4)cc3)nc2)n1.Cl.Fc1ccn(-c2ccc(C3OCCO3)cc2)n1.Fc1ccn[nH]1.O=Cc1ccc(-n2ccc(F)n2)cc1.

What is the InChIKey of 2-(4-bromophenyl)-1,3-dioxolane;2-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-methyl-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine;1-[4-(1,3-dioxolan-2-yl)phenyl]-3-fluoropyrazole;5-fluoro-1H-pyrazole;4-(3-fluoropyrazol-1-yl)benzaldehyde;6-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane;hydrochloride?

The InChIKey is BECXBSRRYSNDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN9.C20H23N7.C12H11FN2O2.C10H7FN2O.C9H9BrO2.C3H3FN2.ClH/c1-19-11-23(13-24-12-20(2)35-36-24)34-30(33-19)22-5-8-29(32-15-22)38-17-26-14-27(18-38)39(26)16-21-3-6-25(7-4-21)40-10-9-28(31)37-40;1-12-5-17(21-8-12)25-18-6-13(2)23-20(26-18)14-3-4-19(22-9-14)27-10-15-7-16(11-27)24-15;13-11-5-6-15(14-11)10-3-1-9(2-4-10)12-16-7-8-17-12;11-10-5-6-13(12-10)9-3-1-8(7-14)2-4-9;10-8-3-1-7(2-4-8)9-11-5-6-12-9;4-3-1-2-5-6-3;/h3-12,15,26-27H,13-14,16-18H2,1-2H3,(H,35,36);3-6,9,15-16,24H,7-8,10-11H2,1-2H3,(H,21,23,25,26);1-6,12H,7-8H2;1-7H;1-4,9H,5-6H2;1-2H,(H,5,6);1H.

What are the key properties of 2-(4-bromophenyl)-1,3-dioxolane;2-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-methyl-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine;1-[4-(1,3-dioxolan-2-yl)phenyl]-3-fluoropyrazole;5-fluoro-1H-pyrazole;4-(3-fluoropyrazol-1-yl)benzaldehyde;6-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane;hydrochloride?

2-(4-bromophenyl)-1,3-dioxolane;2-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-methyl-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine;1-[4-(1,3-dioxolan-2-yl)phenyl]-3-fluoropyrazole;5-fluoro-1H-pyrazole;4-(3-fluoropyrazol-1-yl)benzaldehyde;6-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane;hydrochloride has a molecular weight of 1673.09 g/mol, XLogP of 13.77, 15 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-1,3-dioxolane;2-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-methyl-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine;1-[4-(1,3-dioxolan-2-yl)phenyl]-3-fluoropyrazole;5-fluoro-1H-pyrazole;4-(3-fluoropyrazol-1-yl)benzaldehyde;6-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane;hydrochloride is sourced from PubChem (CID 164952057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).