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

C22H27F2N7 — CID 165158049

IUPAC5-fluoro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
SMILESCc1c(-c2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)ncc2F)cnn1C(C)C
InChIInChI=1S/C22H27F2N7/c1-14(2)31-15(3)17(12-26-31)21-19(24)13-25-22(28-21)27-16-5-6-20(18(23)11-16)30-9-7-29(4)8-10-30/h5-6,11-14H,7-10H2,1-4H3,(H,25,27,28)
InChIKeyUPWJVFCISHSPTH-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.00
Rot. Bonds5

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

5-fluoro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 165158049) has the molecular formula C22H27F2N7 and a molecular weight of 427.50 g/mol. Its IUPAC name is 5-fluoro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID165158049
Molecular FormulaC22H27F2N7
Molecular Weight427.50 g/mol
Exact Mass427.23
IUPAC Name5-fluoro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
SMILESCc1c(-c2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)ncc2F)cnn1C(C)C
InChIInChI=1S/C22H27F2N7/c1-14(2)31-15(3)17(12-26-31)21-19(24)13-25-22(28-21)27-16-5-6-20(18(23)11-16)30-9-7-29(4)8-10-30/h5-6,11-14H,7-10H2,1-4H3,(H,25,27,28)
InChIKeyUPWJVFCISHSPTH-UHFFFAOYSA-N
XLogP4.00
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.00
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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Related Compounds

5-fluoro-N-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
CID 155546039
5-fluoro-N-(3-fluoro-4-morpholin-4-ylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
CID 68687886
1-[4-[2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 11396903
4-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 163214027
1-[4-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-2-methylphenyl]piperazin-1-yl]ethanone
CID 68686334
methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721135
lithium;2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzoic acid;hydride
CID 173083328
5-fluoro-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 154967836
N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-hydroxypyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 118067178
5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659693
N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 46871327
6-[5-fluoro-2-[4-methyl-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 169081024

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine (CID 165158049) is 5-fluoro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine is Cc1c(-c2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)ncc2F)cnn1C(C)C.
What is the InChIKey of 5-fluoro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is UPWJVFCISHSPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N7/c1-14(2)31-15(3)17(12-26-31)21-19(24)13-25-22(28-21)27-16-5-6-20(18(23)11-16)30-9-7-29(4)8-10-30/h5-6,11-14H,7-10H2,1-4H3,(H,25,27,28).
What are the key properties of 5-fluoro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
5-fluoro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 427.50 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 165158049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).