N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine

C22H28FN7 — CID 155526699

IUPACN-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C22H28FN7/c1-15(2)30-14-17(13-25-30)21-16(3)12-24-22(27-21)26-18-5-6-20(19(23)11-18)29-9-7-28(4)8-10-29/h5-6,11-15H,7-10H2,1-4H3,(H,24,26,27)
InChIKeyVMYBFTIUPWMXNU-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.86
Rot. Bonds5

About N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine

N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 155526699) has the molecular formula C22H28FN7 and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID155526699
Molecular FormulaC22H28FN7
Molecular Weight409.51 g/mol
Exact Mass409.24
IUPAC NameN-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C22H28FN7/c1-15(2)30-14-17(13-25-30)21-16(3)12-24-22(27-21)26-18-5-6-20(19(23)11-18)29-9-7-28(4)8-10-29/h5-6,11-15H,7-10H2,1-4H3,(H,24,26,27)
InChIKeyVMYBFTIUPWMXNU-UHFFFAOYSA-N
XLogP3.86
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine (CID 155526699) is N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine is Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1.
What is the InChIKey of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is VMYBFTIUPWMXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN7/c1-15(2)30-14-17(13-25-30)21-16(3)12-24-22(27-21)26-18-5-6-20(19(23)11-18)29-9-7-28(4)8-10-29/h5-6,11-15H,7-10H2,1-4H3,(H,24,26,27).
What are the key properties of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 409.51 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 155526699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).