3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylic acid

C22H29FN6O2 — CID 66890408

IUPAC3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylic acid
SMILESCc1cc(Nc2ncc(F)c(NC3CCC(C(=O)O)C3)n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C22H29FN6O2/c1-14-11-16(5-6-19(14)29-9-7-28(2)8-10-29)26-22-24-13-18(23)20(27-22)25-17-4-3-15(12-17)21(30)31/h5-6,11,13,15,17H,3-4,7-10,12H2,1-2H3,(H,30,31)(H2,24,25,26,27)
InChIKeyJRXMVBTZJXHWNX-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.08
Rot. Bonds6

About 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylic acid

3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylic acid (PubChem CID 66890408) has the molecular formula C22H29FN6O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylic acid
PubChem CID66890408
Molecular FormulaC22H29FN6O2
Molecular Weight428.51 g/mol
Exact Mass428.23
IUPAC Name3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylic acid
SMILESCc1cc(Nc2ncc(F)c(NC3CCC(C(=O)O)C3)n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C22H29FN6O2/c1-14-11-16(5-6-19(14)29-9-7-28(2)8-10-29)26-22-24-13-18(23)20(27-22)25-17-4-3-15(12-17)21(30)31/h5-6,11,13,15,17H,3-4,7-10,12H2,1-2H3,(H,30,31)(H2,24,25,26,27)
InChIKeyJRXMVBTZJXHWNX-UHFFFAOYSA-N
XLogP3.08
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.08
H-Bond Donors ≤ 53
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 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylic acid (CID 66890408) is 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylic acid is Cc1cc(Nc2ncc(F)c(NC3CCC(C(=O)O)C3)n2)ccc1N1CCN(C)CC1.
What is the InChIKey of 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is JRXMVBTZJXHWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O2/c1-14-11-16(5-6-19(14)29-9-7-28(2)8-10-29)26-22-24-13-18(23)20(27-22)25-17-4-3-15(12-17)21(30)31/h5-6,11,13,15,17H,3-4,7-10,12H2,1-2H3,(H,30,31)(H2,24,25,26,27).
What are the key properties of 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylic acid?
3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 428.51 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 66890408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).