N-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;4-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]butan-1-ol;2-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine

C71H80ClN23O — CID 158004392

About N-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;4-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]butan-1-ol;2-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine

N-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;4-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]butan-1-ol;2-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine (PubChem CID 158004392) has the molecular formula C71H80ClN23O and a molecular weight of 1307.03 g/mol. Its IUPAC name is N-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;4-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]butan-1-ol;2-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine.

Molecular Properties

• Compound Name: N-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;4-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]butan-1-ol;2-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine
• PubChem CID: 158004392
• Molecular Formula: C71H80ClN23O
• Molecular Weight: 1307.03 g/mol
• Exact Mass: 1305.66
• IUPAC Name: N-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;4-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]butan-1-ol;2-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine
• SMILES: Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CC(CN)(CCl)C4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CC5(CC(N)C5)C4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NCCCCO)n3)c2)cn1
• InChI: InChI=1S/C25H28N8.C24H27ClN8.C22H25N7O/c1-32-7-6-22(31-32)21-14-27-23(17-5-3-4-16(8-17)18-13-28-33(2)15-18)30-24(21)29-20-11-25(12-20)9-19(26)10-25;1-32-7-6-21(31-32)20-12-27-22(30-23(20)29-19-9-24(10-19,14-25)15-26)17-5-3-4-16(8-17)18-11-28-33(2)13-18;1-28-10-8-20(27-28)19-14-24-21(26-22(19)23-9-3-4-11-30)17-7-5-6-16(12-17)18-13-25-29(2)15-18/h3-8,13-15,19-20H,9-12,26H2,1-2H3,(H,27,29,30);3-8,11-13,19H,9-10,14-15,26H2,1-2H3,(H,27,29,30);5-8,10,12-15,30H,3-4,9,11H2,1-2H3,(H,23,24,26)
• InChIKey: FECNYDVRWZRMIP-UHFFFAOYSA-N
• XLogP: 10.46
• TPSA: 292.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1307.03
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;4-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]butan-1-ol;2-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine?

The IUPAC name of N-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;4-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]butan-1-ol;2-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine (CID 158004392) is N-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;4-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]butan-1-ol;2-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine.

What is the SMILES notation for N-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;4-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]butan-1-ol;2-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine?

The canonical SMILES for N-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;4-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]butan-1-ol;2-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine is Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CC(CN)(CCl)C4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CC5(CC(N)C5)C4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NCCCCO)n3)c2)cn1.

What is the InChIKey of N-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;4-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]butan-1-ol;2-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine?

The InChIKey is FECNYDVRWZRMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8.C24H27ClN8.C22H25N7O/c1-32-7-6-22(31-32)21-14-27-23(17-5-3-4-16(8-17)18-13-28-33(2)15-18)30-24(21)29-20-11-25(12-20)9-19(26)10-25;1-32-7-6-21(31-32)20-12-27-22(30-23(20)29-19-9-24(10-19,14-25)15-26)17-5-3-4-16(8-17)18-11-28-33(2)13-18;1-28-10-8-20(27-28)19-14-24-21(26-22(19)23-9-3-4-11-30)17-7-5-6-16(12-17)18-13-25-29(2)15-18/h3-8,13-15,19-20H,9-12,26H2,1-2H3,(H,27,29,30);3-8,11-13,19H,9-10,14-15,26H2,1-2H3,(H,27,29,30);5-8,10,12-15,30H,3-4,9,11H2,1-2H3,(H,23,24,26).

What are the key properties of N-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;4-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]butan-1-ol;2-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine?

N-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;4-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]butan-1-ol;2-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine has a molecular weight of 1307.03 g/mol, XLogP of 10.46, 20 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;4-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]butan-1-ol;2-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine is sourced from PubChem (CID 158004392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).