1-[[4-[3-(3-amino-5-chloro-2-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid

C20H23ClFN7O2 — CID 70312180

IUPAC1-[[4-[3-(3-amino-5-chloro-2-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid
SMILESCC(CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(N)c2F)n1)NC(=O)O
InChIInChI=1S/C20H23ClFN7O2/c1-10(2)29-9-14(18(28-29)13-6-12(21)7-15(23)17(13)22)16-4-5-24-19(27-16)25-8-11(3)26-20(30)31/h4-7,9-11,26H,8,23H2,1-3H3,(H,30,31)(H,24,25,27)
InChIKeyFMBHNYLQAZMASC-UHFFFAOYSA-N
MW447.90 g/mol
LogP4.03
Rot. Bonds7

About 1-[[4-[3-(3-amino-5-chloro-2-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid

1-[[4-[3-(3-amino-5-chloro-2-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid (PubChem CID 70312180) has the molecular formula C20H23ClFN7O2 and a molecular weight of 447.90 g/mol. Its IUPAC name is 1-[[4-[3-(3-amino-5-chloro-2-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid.

Molecular Properties

Compound Name1-[[4-[3-(3-amino-5-chloro-2-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid
PubChem CID70312180
Molecular FormulaC20H23ClFN7O2
Molecular Weight447.90 g/mol
Exact Mass447.16
IUPAC Name1-[[4-[3-(3-amino-5-chloro-2-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid
SMILESCC(CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(N)c2F)n1)NC(=O)O
InChIInChI=1S/C20H23ClFN7O2/c1-10(2)29-9-14(18(28-29)13-6-12(21)7-15(23)17(13)22)16-4-5-24-19(27-16)25-8-11(3)26-20(30)31/h4-7,9-11,26H,8,23H2,1-3H3,(H,30,31)(H,24,25,27)
InChIKeyFMBHNYLQAZMASC-UHFFFAOYSA-N
XLogP4.03
TPSA130.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(3-amino-5-chloro-2-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid?
The IUPAC name of 1-[[4-[3-(3-amino-5-chloro-2-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid (CID 70312180) is 1-[[4-[3-(3-amino-5-chloro-2-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid.
What is the SMILES notation for 1-[[4-[3-(3-amino-5-chloro-2-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid?
The canonical SMILES for 1-[[4-[3-(3-amino-5-chloro-2-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid is CC(CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(N)c2F)n1)NC(=O)O.
What is the InChIKey of 1-[[4-[3-(3-amino-5-chloro-2-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid?
The InChIKey is FMBHNYLQAZMASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN7O2/c1-10(2)29-9-14(18(28-29)13-6-12(21)7-15(23)17(13)22)16-4-5-24-19(27-16)25-8-11(3)26-20(30)31/h4-7,9-11,26H,8,23H2,1-3H3,(H,30,31)(H,24,25,27).
What are the key properties of 1-[[4-[3-(3-amino-5-chloro-2-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid?
1-[[4-[3-(3-amino-5-chloro-2-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid has a molecular weight of 447.90 g/mol, XLogP of 4.03, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(3-amino-5-chloro-2-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid is sourced from PubChem (CID 70312180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).