N-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine

C24H27ClN8 — CID 121357798

IUPACN-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CC(CN)(CCl)C4)n3)c2)cn1
InChIInChI=1S/C24H27ClN8/c1-32-7-6-21(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/h3-8,11-13,19H,9-10,14-15,26H2,1-2H3,(H,27,29,30)
InChIKeyDVPWGCAKPXSNCJ-UHFFFAOYSA-N
MW462.99 g/mol
LogP3.70
Rot. Bonds7

About N-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine

N-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (PubChem CID 121357798) has the molecular formula C24H27ClN8 and a molecular weight of 462.99 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.

Molecular Properties

Compound NameN-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
PubChem CID121357798
Molecular FormulaC24H27ClN8
Molecular Weight462.99 g/mol
Exact Mass462.20
IUPAC NameN-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CC(CN)(CCl)C4)n3)c2)cn1
InChIInChI=1S/C24H27ClN8/c1-32-7-6-21(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/h3-8,11-13,19H,9-10,14-15,26H2,1-2H3,(H,27,29,30)
InChIKeyDVPWGCAKPXSNCJ-UHFFFAOYSA-N
XLogP3.70
TPSA99.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.99
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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?
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 (CID 121357798) is N-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine.
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?
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 is Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CC(CN)(CCl)C4)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?
The InChIKey is DVPWGCAKPXSNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN8/c1-32-7-6-21(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/h3-8,11-13,19H,9-10,14-15,26H2,1-2H3,(H,27,29,30).
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?
N-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine has a molecular weight of 462.99 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 121357798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).